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	hartrees
Energy at 0K	-207.391615
Energy at 298.15K	-207.394973
HF Energy	-206.781220
Nuclear repulsion energy	101.227537

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	3844	3661	48.52	56.87	0.27	0.42
2	A	3177	3026	5.80	77.84	0.47	0.64
3	A	3081	2935	27.97	114.67	0.13	0.22
4	A	2186	2082	9.72	29.34	0.24	0.39
5	A	1493	1422	1.61	12.24	0.68	0.81
6	A	1431	1363	44.77	5.41	0.74	0.85
7	A	1386	1320	3.16	4.47	0.75	0.86
8	A	1236	1177	14.68	3.67	0.62	0.76
9	A	1114	1061	97.06	4.63	0.33	0.50
10	A	996	949	17.69	0.59	0.35	0.52
11	A	908	865	17.15	3.11	0.15	0.26
12	A	575	548	3.28	1.60	0.26	0.41
13	A	395	376	86.85	1.00	0.73	0.84
14	A	305	290	54.42	4.10	0.75	0.86
15	A	207	197	7.08	3.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.590	0.037
C2	0.822	0.122	-0.005
O3	-1.514	-0.463	-0.112
H4	-0.727	1.163	0.973
H5	-0.750	1.280	-0.803
H6	-1.384	-1.058	0.640
N7	1.937	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4854	1.4109	1.1062	1.1002	1.9275	2.6700
C2	1.4854		2.4112	2.1073	2.1096	2.5842	1.1849
O3	1.4109	2.4112		2.1070	2.0251	0.9679	3.4575
H4	1.1062	2.1073	2.1070		1.7808	2.3400	3.1868
H5	1.1002	2.1096	2.0251	1.7808		2.8204	3.2053
H6	1.9275	2.5842	0.9679	2.3400	2.8204		3.4735
N7	2.6700	1.1849	3.4575	3.1868	3.2053	3.4735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.139	C1	O3	H6	106.762
C2	C1	O3	112.692	C2	C1	H4	107.911
C2	C1	H5	108.441	O3	C1	H4	113.110
O3	C1	H5	106.851	H4	C1	H5	107.630

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)