Dataset for "Infrared Predissociation Spectroscopy of cold trapped C2H-(H2) and C2H-(D2)"

C2H (H2) and C2H (D2) Compu a ional Da a S-1 In a ed p edissocia ion spec oscopy o cold apped C2H-(H2) and C2H-(D2) - Compu a ional Da a Sep embe 25, 2025 S u hi Pu ushu Mela h, Ka in Duli z , Michael Hauck, Dasa a h Swa aj, F anziska Dahlmann, Ma ius Ge lach, Dennis F. Dinu, Pa ol Jusko, Klaus R. Liedl, S ephan Schlemme , Sand a B ünken, and Roland Wes e This documen accompanies he compu a ional da a s o ed on Zenodo (C2H_calcula ion_da a.zip), explaining he ab ini io calcula ions ha we e pe o med o C2H–and he H2- agged species, o suppo he assignmen o in a ed p edissocia ion spec oscopy expe imen s on he cold apped C2H–ions. We include ables o s uc u al and spec oscopic pa ame e s, ha monic wa enumbe s, anha monic wa enumbe s om qua ic o ce ields and ib a ional pe u ba ion heo y (VPT2), de ails on he cons uc ion o a N-mode po en ial ene gy su ace (PES) o ib a ional sel consis en ield and con igu a ion in e ac ion (VSCF/VCI) calcula ions. Con en s S1 Gene al compu a ional aspec s S-2 S1.1 S uc u al pa ame e s and spec oscopic cons an s ....................... S-2 S1.2 Ene gy o clus e o ma ion .................................... S-3 S2 The C2H–ba e ion S-4 S2.1 No mal modes ............................................ S-4 S2.2 Ha monic App oxima ion and Vib a ional Pe u ba ion Theo y ................ S-6 S2.3 N-mode Po en ial Ene gy Su ace ................................. S-8 S2.4 Vib a ional Sel -Consis en Field, Vib a ional Con igu a ion In e ac ion ........... S-10 S3 The H2- agged C2H–molecule S-12 S3.1 No mal modes ............................................ S-12 S3.2 Ha monic App oxima ion and Vib a ional Pe u ba ion Theo y ................ S-14 S3.3 N-mode Po en ial Ene gy Su ace ................................. S-16 S3.4 Vib a ional Sel -Consis en Field and Con igu a ion In e ac ion ................ S-18 S4 The D2- agged C2H–molecule S-19 C2H (H2) and C2H (D2) Compu a ional Da a S-2 S1 Gene al compu a ional aspec s S1.1 S uc u al pa ame e s and spec oscopic cons an s The g ound elec onic s a e o C2H–is a linea single (X1Σ+) and he po en ial ene gy su ace (PES) o C2H– agged wi h an H2molecule, has a single minimum (H2a he C-end o he C2H–) wi h a well-dep h o 924.96 cm−1. We ha e ecompu ed he s uc u al pa ame e s using (ae)CCSD(T)-F12 le el o heo y using basis se s up o CVQZ-F12 (c . Table S1). Wi h inc easing basis se size, he bond leng hs dec ease. Fo he H2·C2H–sys em, we do no ob ain he same bond leng hs as Dumouchel e al., al hough we use he same le el o heo y. The disc epancy may be oo ed in a di e en se up o he all-elec on calcula ion, whe e we ely on h ee di e en exponen s o Sla e - ype ozen geminal (keywo d: gem_be a=[0.8,1.7,2.2]), a he han one. Table S1: S uc u al pa ame e s (Bo n-Oppenheime app oxima ion) o he ee C2H–and he H2- agged species a (ae)CCSD(T)-F12 le el o heo y in he linea equilib ium geome y. The bond dis ances B1 - B4 a e gi en in Å. All angles a e 180.0 deg ee. The equilib ium o a ional cons an BBO , he ib a ionally-a e aged g ound-s a e o a ional cons an B a and he cen i ugal dis o ion cons an s DJand HJ om Vib a ional Pe u ba ion Theo y a e gi en in MHz. Re : Doumuchel, 2023, DOI: 0.1063/5.0148119, (ae)CCSD(T)-F12b/CVQZ-F12, gem_be a=1.0. C2H–H2·C2H– CVDZ-F12 CVTZ-F12 CVQZ-F12 CVDZ-F12 CVTZ-F12 CVQZ-F12 Re . B1 1.06943137 1.06913492 1.06899002 1.06927066 1.06895651 1.06881374 1.0596 B2 1.24628903 1.24564373 1.24540352 1.24578620 1.24513115 1.24488900 1.2516 B3 2.65802260 2.64499178 2.64669349 3.68 (c.o.m) B4 0.75343361 0.75347265 0.75324869 0.7666 BBO 41800.40 41840.80 41856.25 B a 41633.88 41671.76 41686.96 DJ·10393.443 93.637 93.632 HJ·1060.077 0.078 0.078 Table S1 also lis s he spec oscopic cons an s B, DJ, HJ o he linea C2H–molecule. We ob ain he o a ional cons an BBO om he geome y op imiza ion wi hin he Bo n-Oppenheime app oxima ion. F om 2nd o de ib a ional pe u ba ion heo y (VPT2), we ge he ib a ionally a e aged o a ional cons an B a as well as he cen i ugal dis o ion cons an s DJand HJ, which can be used o model he pu e o a ional spec um. Fo he simula ion o o- ib a ional spec a, he o a ional cons an s o ib a ionally exci ed s a es and he l- ype doubling cons an s a e lis ed in he espec i e subsec ions o C2H and C2H- * H2. C2H (H2) and C2H (D2) Compu a ional Da a S-3 S1.2 Ene gy o clus e o ma ion Table S3: Single poin ene gies (SPE) and ze o poin ene gies (ZPE) in Ha ee. Calcula ed wi hin he igid o o ha monic oscilla o (RRHO) app oxima ion a (ae)CCSD(T)-F12/CVDZ-F12 le el o heo y. Single Poin Ene gy (SPE) Ze o Poin Ene gy (ZPE) SPE + ZPE H2-1.17336049 0.01003763 -1.16332286 C2H–-76.70316822 0.01416652 -76.68900170 H2·C2H–-77.88033387 0.02693508 -77.85339879 ∆E o m (H2·C2H–) / Ha ee -0.00107423 / meV -29.2 / cm−1-235.7 / kcal/mol -0.674 / kJ/mol -2.820 Table S3 shows he single poin ene gies (SPE) and ze o poin ene gies (ZPE) o H2, C2H–and he clus e H2·C2H–and he ene gy o clus e o ma ion ∆E o m. The modynamic co ec ions a e a ailable in he molp o ou pu iles. The lis ed esul s demons a e ha o ming he H2- agged species is ene ge ically a o able, albei wi h a ela i ely low ene gy gain. The calcula ed ene gy o clus e o ma ion ∆E o m is e y close o he he mal ene gy a ailable a oom empe a u e (kT = 25meV, RT = 2.479kJ/mol). Howe e , as he expe imen s a FELIX a e a e y low empe a u es and in a apping en i onmen , he clus e o ma ion can be expec ed o be accessible o u he spec oscopic s udies. In he ollowing, he ib a ional s uc u e o he ee C2H–and he H2·C2H–is calcula ed using common app oaches om quan um chemis y. This includes he ha monic app oxima ion, 2nd o de ib a ional pe u ba ion heo y (VPT2), and mo e ex ensi e N-mode po en ial ene gy su ace (PES) expansions o he use in ib a ional sel -consis en ield and con igu a ion in e ac ion (VSCF/VCI). C2H (H2) and C2H (D2) Compu a ional Da a S-4 S2 The C2H–ba e ion S2.1 No mal modes The C2H–in i s linea con o ma ion in he C∞ poin g oup has 3∗3−5=4no mal modes, o which wo a e degene a e, as shown in Table S5. Hence, he e a e h ee undamen al ha monic ib a ions o be expec ed, and acco ding o he i educible ep esen a ions o he no mal modes, all o hese ib a ions a e IR ac i e. The ib a ions can be cha ac e ized based on isual inspec ion o he no mal mode ec o s in Table S5 and he no mal mode decomposi ion in o in e nal coo dina es as shown in Figu e S1. The con ibu ion hea -map shows ha all ib a ions a e signi ican ly localized. Thus, he dis inc ion be ween wo s e ching and wo (degene a e) bending ib a ions is s aigh o wa d. Table S5: Ha monic wa enumbe s and no mal modes o C2H–a (ae)CCSD(T)-F12/CVDZ-F12 le el o heo y. q1(E): C2H–"bending" 509.6 cm−1q2(E): C2H–"bending" 509.6 cm−1 q3(A1): CC "s e ching" 1840.4cm−1 q4(A1): CH "s e ching" 3358.8 cm−1 C2H (H2) and C2H (D2) Compu a ional Da a S-5 Figu e S1: No mal mode decomposi ion o C2H–a (ae)CCSD(T)-F12/CVDZ-F12 le el o heo y. C2H (H2) and C2H (D2) Compu a ional Da a S-6 S2.2 Ha monic App oxima ion and Vib a ional Pe u ba ion Theo y Table S6 lis s he ib a ional ansi ions o C2H–calcula ed a he (ae)CCSD(T)-F12 le el o heo y using a ious basis se s (and Table S8 he spec oscopic pa ame e s). The degene a e bending modes o E1 sym- me y show l- ype doubling. As expec ed, compa ed o he ha monic calcula ions (HARM), he anha monic co ec ion based on 2nd o de ib a ional pe u ba ion heo y (VPT2) shi s he ib a ions owa ds lowe wa enumbe s, mos signi ican ly o he CH s e ching mode. The basis se size has only a mino e ec on he s e ching modes o he HARM and VPT2 calcula ions. Howe e , a signi ican in luence o he basis se on he bending mode is obse ed. This e ec is passed on in o he combina ion bands ha include he bending mode (e.g. 31+ 11). Table S6: Ha monic and VPT2 esul s o C2H–a (ae)CCSD(T)-F12 le el o heo y using di e en basis se s. IR ac i i y is de e mined based on he i educible ep esen a ion (I ep). The esul s highligh ed in bold on can be conside ed he mos accu a e in his able. CVDZ-F12 CVTZ-F12 CVQZ-F12 Mode Label I ep IR ac i e HARM VPT2 HARM VPT2 HARM VPT2 q4ν(CH) 31A1 yes 3358.59 3213.73 3357.57 3213.77 3359.20 3215.32 q3ν(CC) 21A1 yes 1840.32 1811.52 1841.18 1811.54 1842.19 1812.70 q2δ(CCH) 11(l1 = −1) E1 yes 510.97 499.53 521.10 504.99 525.98 509.42 q1δ(CCH) 11(l1 = +1) E1 yes 510.97 499.53 521.10 504.99 525.98 509.42 22A1 yes 3680.63 3604.81 3682.35 3604.93 3684.38 3607.24 12(l1 = −2) E2 no 1021.93 1005.83 1042.20 1014.62 1051.96 1023.29 12(l1 = +2) E2 no 1021.93 1005.83 1042.20 1014.62 1051.96 1023.29 12(l1 = 0) A1 yes 1021.93 1005.83 1042.20 994.21 1051.96 1002.59 31+ 11(l1 = −1) E1 yes 3869.55 3693.14 3878.67 3698.68 3885.18 3704.50 31+ 11(l1 = +1) E1 yes 3869.55 3693.14 3878.67 3698.68 3885.18 3704.50 21+ 11(l1 = −1) E1 yes 2351.28 2306.35 2362.28 2310.85 2368.17 2316.59 21+ 11(l1 = +1) E1 yes 2351.28 2306.35 2362.28 2310.85 2368.17 2316.59 C2H (H2) and C2H (D2) Compu a ional Da a S-7 Table S8: Spec oscopic pa ame e s om Vib a ional Pe u ba ion Theo y o C2H–a (ae)CCSD(T)-F12 le el o heo y gi en in MHz. Equilib ium o a ional cons an BBO is wi hin he Bo n-Oppenheime app oxima ion. Vib a ionally-a e aged o a ional cons an B a is gi en o each ib a ional s a e deno ed in ke -no a ion |ss >. Cen i ugal dis o ion cons an s a e lis ed o he qua ic DJand sex ic HJ e ms. The o a ional l- ype doubling cons an s QE, QJ, QKa e gi en o he degene a e no mal modes. CVDZ-F12 CVTZ-F12 CVQZ-F12 BBO 41800.40 41840.8 41856.25 Ba |000 >41633.47 41669.24 41684.41 |100 >41335.66 41371.47 41387.18 |200 >41037.85 41073.71 41089.95 |010 >41326.53 41362.9 41378.00 |110 >41028.72 41065.14 41080.77 |020 >41019.59 41056.57 41071.59 |001 >41768.93 41799.72 41814.40 |101 >41471.11 41501.96 41517.17 |011 >41461.99 41493.38 41507.99 |002 >41904.38 41930.2 41944.39 DJ·10393.44 93.633 93.629 HJ·1060.075 0.076 0.076 q1, q2 QE·103251955.29 248410.04 246770.02 QK·103-3.78 -3.61 -3.55 QJ·1033.54 3.36 3.31 C2H (H2) and C2H (D2) Compu a ional Da a S-8 S2.3 N-mode Po en ial Ene gy Su ace Bo h he ha monic calcula ions (HARM) based on he app oxima ion o a quad a ic cu a u e a he min- imum o he po en ial ene gy su ace (PES), and he anha monic VPT2 calcula ions om a con en ional qua ic o ce ield (QFF), a e inhe en ly limi ed. These local desc ip ions o he PES end o ail i he PES is e y la . We calcula e an N-mode PES as an al e na i e, whe e he po en ial ene gy is calcula ed along no mal mode displacemen s. Al hough his is s ill a ela i ely local desc ip ion o he PES, i con e ges be e han he Taylo se ies expansion used in con en ional QFF. We also used he N-mode PES o ob ain a QFF o he VPT2 calcula ions in Table S6. Fo he single C2H–molecule, he ha monic app oxima ion does no yield any no mal mode wi h e y low ha monic wa enumbe s ≤200 cm−1. Hence, we do no expec any la ge ampli ude mo ions wi h la PES cu a u es. This is e lec ed in he N-mode PES expansions, as shown in Tables S10 -S12. The 1D cu s o he N-mode PES a e ep esen ed by i ed polynomials owa ds an ab ini io g id (black do s and blue lines). The 4D PES is ep esen ed wi h a p ojec ion o he 4D PES on a 1D e ec i e po en ial by sepa a e VSCF calcula ions o each mode (pu ple lines). We es ed he au oma ic dele ion o PES pa s by neglec ing hose ha do no i he ab ini io g id unde a ce ain i ing h eshold (keywo d: delau o). As can be seen, he N-mode PES a (ae)CCSD(T)-F12/CVDZ-F12 le el o heo y should no be unca ed oo ea ly, because his leads o un easonable shapes in he VSCF e ec i e po en ials (c . las column in Table S10). Al hough, once a iple o quad uple ze a basis se is chosen, he N-mode PES can al eady be conside ed mo e in e ms o he polynomial i ing, i is unwise o se he h eshold oo high, because his would lead o a i icial double minimum po en ials (c . las columns in Table S11 and S12). Consequen ly, we p esen me ely he VSCF/VCI esul s wi h he la ges possible basis se and no au oma ic dele ion o i ed pa s o he PES. Table S10: 4-mode PES o C2H–using CCSD(T)-F12/CVDZ-F12. The 1-mode po en ials a e shown as g id and polynomial ep esen a ion. The 4-mode PES is shown ia e ec i e po en ials om ca-VSCF. delau o=o delau o=1.d-5 delau o=1.d-10 POLY VSCF POLY VSCF POLY VSCF C2H (H2) and C2H (D2) Compu a ional Da a S-9 Table S11: 4-mode PES o C2H–using CCSD(T)-F12/CVTZ-F12. The 1-mode po en ials a e shown as g id and polynomial ep esen a ion. The 4-mode PES is shown ia e ec i e po en ials om ca-VSCF. delau o=o delau o=1.d-5 delau o=1.d-10 POLY VSCF POLY VSCF POLY VSCF Table S12: 4-mode PES o C2H–using CCSD(T)-F12/CVQZ-F12. The 1-mode po en ials a e shown as g id and polynomial ep esen a ion. The 4-mode PES is shown ia e ec i e po en ials om ca-VSCF. delau o=o delau o=1.d-5 delau o=1.d-10 POLY VSCF POLY VSCF POLY VSCF C2H (H2) and C2H (D2) Compu a ional Da a S-16 S3.3 N-mode Po en ial Ene gy Su ace As s a ed be o e, he ha monic calcula ions and he anha monic VPT2 calcula ions a e inhe en ly lim- i ed as hey ely on local desc ip ions o he PES and end o ail i he PES is e y la . In con as o he single C2H–sys em, he H2·C2H–clus e can be expec ed o cause such p oblems due o he la ge ampli ude mo ions discussed abo e. This is e lec ed in he di icul ies in ob aining easonable esul s o VPT2 calcula ions (c . Table S18). Again, as an al e na i e, we calcula e an N-mode PES in ec ilinea no mal coo dina es, whe e he po en ial ene gy is calcula ed along no mal mode displacemen s. Howe e , i has o be expec ed ha he la ge ampli ude mo ions will also cause p oblems in expanding an N-mode PES ep esen a ion, simila o he Taylo se ies expansion used in he QFF. Ne e heless, we he e es he con e gence o such an N-mode PES. Fo he H2·C2H–clus e , he ha monic app oxima ion yields h ee no mal modes q1−q3wi h e y low ha monic wa enumbe s <200 cm−1. Hence, we expec la ge ampli ude mo ions wi h la PES cu - a u es. This is e lec ed in he N-mode PES expansions, as shown in Table S22 o a PES expansion wi h a small basis se (CVDZ-F12). Mode q3s ands ou wi h a well-dep h o 800 cm−1, compa ed o all o he modes wi h well-dep hs o mo e han 2000 cm−1. I can be expec ed ha mode-coupling wi h q3 yields oublesome po en ials. While he 1D cu s o he N-mode PES, as ep esen ed by i ed polynomials owa ds an ab ini io g id (black do s and blue lines), a e hemsel es easonable, he 4D PES, as ep esen ed wi h a p ojec ion o he 4D PES on 1D e ec i e Po en ial by sepa a e VSCF calcula ion o each mode (pu ple lines), show highly p oblema ic shapes ha canno p o ide o a con e gence in he VSCF calcu- la ions. Only au oma ic dele ion (keywo d: delau o) o such oublesome pa s o he PES p o ides mo e easonable and e ec i e VSCF po en ials. We ound good VSCF esul s wi h a delau o- h eshold o 1.d−10. Using a PES wi h a la ge basis (CVTZ-F12) shows a di e en beha io ega ding he au oma ic dele ion o oublesome pa s o he PES. Table S23 shows ha he h eshold o au oma ic dele ion mus be se igh e (delau o=1.d-13) o ob ain easonable VSCF e ec i e po en ials. Howe e , hese es s also show ha au oma ic dele ion has o be done ca e ully, as a oo igh h eshold can dele e necessa y in o ma ion (c . VSCF po en ial o mode q3 o delau o=1.d-15 in Table S11). Table S22: 4-mode PES o H2·C2H–using CCSD(T)-F12/CVDZ-F12. The 1-mode po en ials a e shown as g id and polynomial ep esen a ion. The 4-mode PES is shown ia e ec i e po en ials om ca-VSCF. delau o=o delau o=1.d-5 delau o=1.d-10 POLY VSCF POLY VSCF POLY VSCF (Table con inues on nex page) C2H (H2) and C2H (D2) Compu a ional Da a S-17 Con inua ion o Table S22 POLY VSCF POLY VSCF POLY VSCF Table S23: 4-mode PES o H2·C2H–using CCSD(T)-F12/CVTZ-F12. The 1-mode po en ials a e shown as g id and polynomial ep esen a ion. The 4-mode PES is shown ia e ec i e po en ials om ca-VSCF. delau o=1.d-10 delau o=1.d-13 delau o=1.d-15 POLY VSCF POLY VSCF POLY VSCF (Table con inues on nex page) C2H (H2) and C2H (D2) Compu a ional Da a S-18 Con inua ion o Table S23 POLY VSCF POLY VSCF POLY VSCF S3.4 Vib a ional Sel -Consis en Field and Con igu a ion In e ac ion VSCF and VCI calcula ions we e success ul o he N-mode PES by au oma ically dele ing oublesome pa s o he PES and show, in gene al, be e con e gence han he co esponding VPT2 calcula ions. As seen in Table S24, he VSCF and VCI esul s o he bending modes a e oo high compa ed o hei ha monic alues. Simila o wha has been shown o he ba e ion in Table S15, i can be expec ed ha hese issues pa ially o igina e in he unca ion o he con igu a ional space in VCI. A la ge con igu a ional space o he agged ion leads o compu a ionally demanding VCI calcula ions ha a e beyond he scope o he p esen wo k and, hus, emain subjec o u u e heo e ical s udies. C2H (H2) and C2H (D2) Compu a ional Da a S-19 Table S24: Con igu a ion-a e aged ib a ional sel -consis en ield (ca-VSCF) and ib a ional con igu a ion in e ac ion (VCI) calcula ions o H2·C2H– elying on a 4-mode PES a CCSD(T)-F12/CVTZ-F12 wi h au oma ic dele ion o oublesome pa s (delau o=1.d-13). The ha monic (HARM) and 1D disc e e a iable ep esen a ion (DVR) solu ions a e gi en o e e ence. L- ype doubling is conside ed. The esul s in his able a e e y likely no well con e ged (see ex ). Mode Label I ep HARM 1D DVR ca-VSCF IR In VCI(5) IR In . Coe . q10 ν(H2) 71A1 4190.66 3919.50 3921.86 391.68 3919.45 388.91 0.9746 q9ν(CH) 61A1 3360.21 3255.76 3252.83 5.04 3203.87 5.03 0.9308 q8ν(CC) 51A1 1846.27 1827.36 1830.39 68.44 1818.95 67.15 0.9480 q6, q7τ(H2) 41|l4|= 1 E1 571.59 1082.68 1083.08 3.90 1083.01 4.13 0.9747 q4, q5δ(CCH) 31|l3|= 1 E1 525.88 693.65 694.20 127.38 695.38 128.78 0.9766 q3ν(H2·C2H–) 21A1 199.44 172.54 172.97 0.00 173.21 0.00 0.9752 q1, q2δ(H2·C2H–) 11E1 27.65 150.37 150.57 30.06 78.90 19.93 0.9430 ν(CC) 52A1 3692.53 3621.72 0.54 0.9261 42|l4|= 0 A1 1143.18 2381.53 4.55 0.6841 42|l4|= 2 E2 1143.04 2380.20 0.00 0.6848 δ(CCH) 32|l3|= 2 E2 1051.76 1490.20 0.00 0.6899 δ(CCH) 32|l3|= 0 A1 1051.55 1488.63 23.75 0.6910 22A1 398.88 321.57 0.00 0.9755 12|l1|= 0 A1 55.31 216.85 0.74 0.6470 11|l1|= 2 E2 53.89 204.26 0.00 0.6702 S4 The D2- agged C2H–molecule Using he N-mode PES o H2·C2H–desc ibed in he p e ious sec ion, we pe o med iso opic ans o ma ion (PESTRANS) o ob ain he ib a ional spec um o he D2·C2H–species. The VSCF and VCI esul s using his PES a e shown in Table S26. These esul s mus be aken wi h ca e as hey a e p one o simila con e gence p oblems as discussed o he H2·C2H–abo e. Table S26: Con igu a ion-a e aged ib a ional sel -consis en ield (ca-VSCF) and ib a ional con igu a ion in e ac ion (VCI) calcula ions o D2·C2H– elying on a (iso opically ans o med) 4-mode PES a CCSD(T)-F12/CVTZ-F12 wi h au oma ic dele ion o oublesome pa s (delau o=1.d-13). The ha monic (HARM) and 1D disc e e a iable ep esen a ion (DVR) solu ions a e gi en o e e ence. L- ype doubling is conside ed. The esul s in his able a e e y likely no well con e ged (see ex ). Mode Label I ep HARM 1D DVR ca-VSCF IR In VCI(5) IR In . Coe . q10 ν(CH) 71A1 3360.21 3255.76 3251.80 5.07 3204.83 4.44 0.8868 q9ν(D2) 61A1 2964.40 2828.50 2831.06 185.23 2827.24 185.34 0.9737 q8ν(CC) 51A1 1846.26 1827.35 1829.83 68.69 1816.27 67.10 0.9468 q6, q7τ(D2) 41|l4|= 1 E1 526.00 693.04 693.72 129.11 688.72 94.23 0.8690 q4, q5δ(CCH) 31|l3|= 1 E1 405.14 715.60 716.43 1.07 723.29 37.85 0.8654 q3ν(D2·C2H–) 21A1 146.24 131.64 131.84 0.00 131.92 0.00 0.9745 q1, q2δ(D2·C2H–) 11E1 25.50 135.18 135.09 25.67 69.57 16.81 0.9431 ν(CC) 52A1 3692.52 3615.75 0.46 0.9003 42|l4|= 0 A1 1052.00 1491.08 20.06 0.8729 42|l4|= 2 E2 1491.43 9.91 0.0667 δ(CCH) 32|l3|= 2 E2 810.28 1583.63 0.12 0.4143 δ(CCH) 32|l3|= 0 A1 1584.22 1.27 0.5770 22A1 292.48 249.93 0.00 0.9746 12|l1|= 0 A1 51.00 194.30 0.62 0.6487 11|l1|= 2 E2 181.61 0.00 0.6714