Accurate ab initio spectroscopic studies of promising interstellar ethanolamine iminic precursors

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Volume 683 (March 2024)

A&A, 683 (2024) A198

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This article has an erratum: [https://doi.org/10.1051/0004-6361/202452565e]

Table 3

Theoretical frequencies associated with the vibration modes of 1- and 10-HNCHCHO isomers.

	1-NH₂CHCO		10-HNCHCHO

ZPT^(a) [cm⁻¹]	10920.7		10 886.3

Mode	Harmonic (cm⁻¹)	Anharmonic^(b) (cm⁻¹)	Harmonic (cm⁻¹)	Anharmonic^(b) (cm⁻¹)
1	3611.4	3435.8	3474.9	3304.8
2	3530.4	3374.7	3096.8	2939.6
3	3171.4	3036.0	2990.9	2837.7
4	2192.3	2143.4	1773.6	1747.8
5	1671.2	1622.0	1672.5	1638.7
6	1437.7	1402.3	1405.0	1371.4
7	1224.1	1188.5	1369.2	1339.3
8	1182.0	1154.4	1228.9	1205.4
9	1033.8	1006.7	1119.9	1134.7
10	821.2	748.2	1040.5	1017.1
11	656.4	641.3	1033.5	1029.2
12	599.0	582.3	701.2	692.9
13	531.5	537.9	582.6	579.9
14	254.9	249.8	342.2	351.6
15	218.2	216.9	149.9	178.8

Notes. Frequencies are obtained at the CCSD(T)-F12-TcCR/cc-pCVTZ-F12 level of theory. ^(a)ZPT stands for zero point energy. ^(b)Anharmonic frequencies take into account Fermi-resonance corrections.

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