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	hartrees
Energy at 0K	-207.767911
Energy at 298.15K	-207.771278
HF Energy	-207.560584
Nuclear repulsion energy	101.848042

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	3853	3853	35.33	64.95	0.27	0.43
2	A	3161	3161	5.77	77.79	0.44	0.61
3	A	3070	3070	26.81	105.61	0.15	0.26
4	A	2303	2303	1.52	41.54	0.27	0.42
5	A	1524	1524	1.76	14.97	0.67	0.80
6	A	1433	1433	47.04	7.73	0.74	0.85
7	A	1397	1397	2.56	7.12	0.74	0.85
8	A	1238	1238	19.70	4.44	0.62	0.76
9	A	1097	1097	95.80	6.16	0.30	0.46
10	A	1003	1003	27.22	0.55	0.50	0.66
11	A	907	907	18.48	2.55	0.17	0.28
12	A	581	581	2.50	1.66	0.30	0.47
13	A	396	396	73.23	1.16	0.72	0.84
14	A	311	311	84.60	5.40	0.75	0.86
15	A	213	213	8.37	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.591	0.038
C2	0.824	0.120	-0.006
O3	-1.507	-0.458	-0.113
H4	-0.717	1.154	0.967
H5	-0.741	1.277	-0.793
H6	-1.409	-1.058	0.637
N7	1.920	-0.282	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4775	1.4115	1.0957	1.0899	1.9424	2.6444
C2	1.4775		2.4042	2.0960	2.0992	2.6050	1.1673
O3	1.4115	2.4042		2.0953	2.0155	0.9647	3.4329
H4	1.0957	2.0960	2.0953		1.7645	2.3411	3.1593
H5	1.0899	2.0992	2.0155	1.7645		2.8183	3.1806
H6	1.9424	2.6050	0.9647	2.3411	2.8183		3.4792
N7	2.6444	1.1673	3.4329	3.1593	3.1806	3.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.982	C1	O3	H6	108.181
C2	C1	O3	112.626	C2	C1	H4	108.163
C2	C1	H5	108.757	O3	C1	H4	112.773
O3	C1	H5	106.664	H4	C1	H5	107.676

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)