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	hartrees
Energy at 0K	-207.654818
Energy at 298.15K	-207.658583
HF Energy	-206.763690
Nuclear repulsion energy	103.075077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	4108	4108	59.23	61.31	0.32	0.48
2	A	3311	3311	8.95	75.95	0.47	0.64
3	A	3223	3223	29.65	101.03	0.15	0.26
4	A	2622	2622	1.79	42.86	0.26	0.41
5	A	1631	1631	1.12	12.23	0.70	0.83
6	A	1549	1549	69.70	5.02	0.69	0.82
7	A	1505	1505	6.61	6.27	0.75	0.86
8	A	1329	1329	33.14	2.52	0.72	0.84
9	A	1218	1218	116.72	7.57	0.37	0.55
10	A	1079	1079	28.32	0.65	0.58	0.74
11	A	953	953	32.86	2.82	0.16	0.28
12	A	635	635	0.52	2.06	0.36	0.53
13	A	429	429	57.72	1.78	0.74	0.85
14	A	342	342	146.30	5.57	0.75	0.86
15	A	242	242	14.05	5.45	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.582	0.037
C2	0.831	0.100	-0.005
O3	-1.496	-0.444	-0.112
H4	-0.712	1.132	0.965
H5	-0.727	1.268	-0.786
H6	-1.449	-1.044	0.615
N7	1.903	-0.270	-0.013

	C1	C2	O3	H4	H5	H6	N7
C1		1.4868	1.3865	1.0877	1.0823	1.9345	2.6206
C2	1.4868		2.3918	2.0943	2.0978	2.6256	1.1340
O3	1.3865	2.3918		2.0635	1.9942	0.9433	3.4043
H4	1.0877	2.0943	2.0635		1.7568	2.3242	3.1238
H5	1.0823	2.0978	1.9942	1.7568		2.7982	3.1431
H6	1.9345	2.6256	0.9433	2.3242	2.7982		3.4972
N7	2.6206	1.1340	3.4043	3.1238	3.1431	3.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.761	C1	O3	H6	110.826
C2	C1	O3	112.653	C2	C1	H4	107.871
C2	C1	H5	108.461	O3	C1	H4	112.469
O3	C1	H5	107.118	H4	C1	H5	108.114

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)