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	hartrees
Energy at 0K	-206.024352
Energy at 298.15K	-206.027800
HF Energy	-205.604285
Nuclear repulsion energy	99.970465

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	3510	3339	6.89	75.19	0.30	0.46
2	A	3170	3016	4.77	72.56	0.43	0.61
3	A	3079	2929	23.62	87.68	0.18	0.31
4	A	2139	2035	15.19	15.92	0.27	0.43
5	A	1592	1514	2.62	19.60	0.69	0.82
6	A	1438	1368	17.88	11.43	0.75	0.85
7	A	1419	1350	4.70	11.44	0.75	0.85
8	A	1283	1220	21.94	5.26	0.70	0.82
9	A	1027	977	0.30	5.05	0.40	0.57
10	A	983	935	84.82	3.01	0.33	0.50
11	A	878	835	24.85	2.80	0.11	0.19
12	A	585	556	2.34	1.96	0.26	0.41
13	A	441	420	67.46	1.62	0.73	0.84
14	A	343	327	109.93	8.34	0.75	0.86
15	A	224	213	6.13	3.82	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.616	0.037
C2	0.836	0.129	0.003
O3	-1.541	-0.470	-0.116
H4	-0.716	1.193	0.958
H5	-0.738	1.276	-0.815
H6	-1.449	-1.063	0.676
N7	1.943	-0.302	-0.019

	C1	C2	O3	H4	H5	H6	N7
C1		1.4832	1.4685	1.0979	1.0916	2.0021	2.6702
C2	1.4832		2.4546	2.1107	2.1131	2.6636	1.1875
O3	1.4685	2.4546		2.1449	2.0447	0.9934	3.4896
H4	1.0979	2.1107	2.1449		1.7752	2.3887	3.2030
H5	1.0916	2.1131	2.0447	1.7752		2.8629	3.2111
H6	2.0021	2.6636	0.9934	2.3887	2.8629		3.5452
N7	2.6702	1.1875	3.4896	3.2030	3.2111	3.5452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.920	C1	O3	H6	107.247
C2	C1	O3	112.526	C2	C1	H4	108.806
C2	C1	H5	109.367	O3	C1	H4	112.590
O3	C1	H5	105.048	H4	C1	H5	108.343

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)