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	hartrees
Energy at 0K	-38.395139
Energy at 298.15K	-38.398362
HF Energy	-37.969066
Nuclear repulsion energy	53.313730

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	3622	3535	21.93	72.26	0.27	0.43
2	A	3136	3061	7.64	66.05	0.49	0.66
3	A	3027	2955	31.58	113.55	0.10	0.18
4	A	2013	1964	16.28	28.62	0.18	0.30
5	A	1518	1481	3.61	12.52	0.70	0.83
6	A	1413	1379	26.31	8.07	0.74	0.85
7	A	1344	1312	5.79	9.94	0.74	0.85
8	A	1200	1171	19.23	3.80	0.67	0.80
9	A	995	971	4.45	6.42	0.34	0.51
10	A	963	940	107.29	4.09	0.37	0.54
11	A	864	843	31.87	7.02	0.08	0.15
12	A	536	523	6.64	2.83	0.20	0.34
13	A	364	355	157.69	1.59	0.73	0.84
14	A	280	273	56.07	5.94	0.75	0.86
15	A	196	191	6.82	4.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.628	0.038
C2	0.845	0.128	-0.003
O3	-1.560	-0.473	-0.112
H4	-0.740	1.178	0.979
H5	-0.772	1.286	-0.816
H6	-1.481	-1.112	0.634
N7	1.982	-0.300	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.5092	1.4822	1.1019	1.0953	2.0478	2.7239
C2	1.5092		2.4810	2.1397	2.1481	2.7114	1.2149
O3	1.4822	2.4810		2.1422	2.0520	0.9848	3.5472
H4	1.1019	2.1397	2.1422		1.7982	2.4312	3.2531
H5	1.0953	2.1481	2.0520	1.7982		2.8900	3.2765
H6	2.0478	2.7114	0.9848	2.4312	2.8900		3.6157
N7	2.7239	1.2149	3.5472	3.2531	3.2765	3.6157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.418	C1	O3	H6	110.597
C2	C1	O3	112.068	C2	C1	H4	109.064
C2	C1	H5	110.119	O3	C1	H4	111.138
O3	C1	H5	104.525	H4	C1	H5	109.852

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)