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	hartrees
Energy at 0K	-207.510919
Energy at 298.15K	-207.514311
HF Energy	-206.809563
Nuclear repulsion energy	101.829118

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	3644	35.34	55.66	0.30	0.46
2	A	3187	3019	4.05	72.00	0.45	0.62
3	A	3090	2926	24.67	105.48	0.14	0.24
4	A	2200	2084	8.79	31.74	0.23	0.38
5	A	1533	1452	3.94	10.95	0.69	0.82
6	A	1450	1373	45.56	6.56	0.73	0.84
7	A	1407	1333	1.65	5.66	0.75	0.86
8	A	1257	1190	24.72	3.09	0.66	0.80
9	A	1114	1055	96.28	5.55	0.31	0.47
10	A	1009	956	24.33	0.43	0.48	0.65
11	A	913	864	19.19	2.60	0.13	0.23
12	A	585	554	3.98	1.74	0.26	0.42
13	A	403	382	111.29	0.94	0.73	0.85
14	A	314	297	68.62	4.37	0.75	0.86
15	A	214	203	8.71	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.591	0.038
C2	0.821	0.121	-0.006
O3	-1.506	-0.458	-0.111
H4	-0.722	1.149	0.970
H5	-0.747	1.274	-0.794
H6	-1.399	-1.066	0.625
N7	1.923	-0.281	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4760	1.4088	1.0959	1.0896	1.9406	2.6487
C2	1.4760		2.4005	2.0947	2.0995	2.5956	1.1731
O3	1.4088	2.4005		2.0896	2.0107	0.9610	3.4350
H4	1.0959	2.0947	2.0896		1.7688	2.3418	3.1633
H5	1.0896	2.0995	2.0107	1.7688		2.8136	3.1866
H6	1.9406	2.5956	0.9610	2.3418	2.8136		3.4729
N7	2.6487	1.1731	3.4350	3.1633	3.1866	3.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.012	C1	O3	H6	108.465
C2	C1	O3	112.611	C2	C1	H4	108.160
C2	C1	H5	108.903	O3	C1	H4	112.480
O3	C1	H5	106.476	H4	C1	H5	108.064

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)