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	hartrees
Energy at 0K	-207.400934
Energy at 298.15K	-207.404298
HF Energy	-206.781479
Nuclear repulsion energy	101.305852

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	3847	3656	48.77	56.71	0.27	0.42
2	A	3183	3025	5.68	77.54	0.47	0.64
3	A	3086	2933	27.77	114.48	0.13	0.22
4	A	2190	2082	9.52	29.48	0.24	0.39
5	A	1495	1421	1.68	12.20	0.68	0.81
6	A	1432	1361	44.73	5.38	0.74	0.85
7	A	1388	1319	3.01	4.48	0.75	0.86
8	A	1238	1176	14.75	3.64	0.62	0.76
9	A	1116	1061	96.96	4.61	0.34	0.50
10	A	997	948	17.59	0.59	0.35	0.52
11	A	910	865	17.08	3.09	0.15	0.26
12	A	577	548	3.26	1.60	0.26	0.41
13	A	396	376	85.98	0.99	0.73	0.84
14	A	306	291	55.48	4.09	0.75	0.86
15	A	208	197	7.13	3.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	0.589	0.037
C2	0.822	0.122	-0.005
O3	-1.513	-0.462	-0.112
H4	-0.726	1.162	0.972
H5	-0.749	1.280	-0.802
H6	-1.383	-1.058	0.639
N7	1.936	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4837	1.4100	1.1052	1.0992	1.9266	2.6676
C2	1.4837		2.4092	2.1052	2.1074	2.5823	1.1842
O3	1.4100	2.4092		2.1055	2.0237	0.9674	3.4549
H4	1.1052	2.1052	2.1055		1.7788	2.3393	3.1842
H5	1.0992	2.1074	2.0237	1.7788		2.8187	3.2024
H6	1.9266	2.5823	0.9674	2.3393	2.8187		3.4708
N7	2.6676	1.1842	3.4549	3.1842	3.2024	3.4708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.142	C1	O3	H6	106.790
C2	C1	O3	112.708	C2	C1	H4	107.918
C2	C1	H5	108.441	O3	C1	H4	113.113
O3	C1	H5	106.859	H4	C1	H5	107.594

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)