CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A	3423		2017Dal/Dom:161
2	A	2948		2017Dal/Dom:161
3	A	2933		2017Dal/Dom:161
4	A	2252		2017Dal/Dom:161
5	A	1439		2017Dal/Dom:161
6	A	1361		2015Chr/Dar:3660–3671
7	A	1301		2015Chr/Dar:3660–3671
8	A	1229		2015Chr/Dar:3660–3671
9	A	1054		2017Dal/Dom:161
10	A	974		2015Chr/Dar:3660-3671
11	A	887		2017Dal/Dom:161
12	A	576		2017Dal/Dom:161
13	A	343		2017Dal/Dom:161
14	A	246		2017Dal/Dom:161
15	A	228		2017Dal/Dom:161

Bond Type	Count
H-C	2
H-O	1
C-C	1
C#N	1
C-O	1

Atom 1	Atom 2
C1	C2
C1	O3
C1	H4
C1	H5
C2	N7
O3	H6

Energy (cm^-1)	Degeneracy	reference	description
	1		¹A^'
0	1		¹A

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	False							C₁	3	5
1	2	¹A	C₁	True

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
2015Chr/Dar:3660–3671	A Chrostowska, C Darrigan, A Dargelos, A Benidar, J-C Guillemin "The Electronic Structure of Some Cyanohydrins— A Spectroscopically Under-Investigated Family of Compounds" ChemPhysChem 2015, 16, 3660 – 3671	10.1002/cphc.201500516
2017Dal/Dom:161	S Dalbouha, RM Dominguez-Gomez, ML Senent "Stuctural and spectroscopic characterization of various isotopologues of 2-hydroxyacetonitrile using highly correltaed ab initio methods" Eur. Phys. J. D (2017) 71:161	10.1140/epjd/e2017-70748-y

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Experimental data for HOCH2CN (cyanomethanol)

Experimental data for HOCH₂CN (cyanomethanol)