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	hartrees
Energy at 0K	-207.652308
Energy at 298.15K	-207.655664
HF Energy	-206.845341
Nuclear repulsion energy	102.322270

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	3871	3675	56.77	53.16	0.22	0.36
2	A	3171	3010	2.12	69.98	0.38	0.55
3	A	3099	2942	18.66	108.56	0.11	0.20
4	A	2221	2109	5.80	39.75	0.20	0.33
5	A	1519	1443	3.20	8.13	0.63	0.77
6	A	1429	1356	36.87	3.31	0.75	0.86
7	A	1394	1323	2.64	3.26	0.75	0.85
8	A	1247	1183	16.49	2.27	0.45	0.62
9	A	1107	1051	96.10	5.02	0.29	0.45
10	A	1000	949	21.27	0.55	0.25	0.40
11	A	918	871	16.03	2.76	0.09	0.16
12	A	583	554	1.80	1.59	0.18	0.31
13	A	376	357	40.46	0.72	0.73	0.84
14	A	297	282	96.20	2.67	0.75	0.86
15	A	215	204	10.61	2.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.589	0.038
C2	0.815	0.117	-0.005
O3	-1.503	-0.454	-0.110
H4	-0.712	1.148	0.961
H5	-0.730	1.268	-0.790
H6	-1.386	-1.066	0.620
N7	1.912	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4651	1.4066	1.0878	1.0831	1.9347	2.6310
C2	1.4651		2.3901	2.0804	2.0808	2.5760	1.1662
O3	1.4066	2.3901		2.0830	2.0066	0.9605	3.4211
H4	1.0878	2.0804	2.0830		1.7552	2.3396	3.1425
H5	1.0831	2.0808	2.0066	1.7552		2.8055	3.1585
H6	1.9347	2.5760	0.9605	2.3396	2.8055		3.4494
N7	2.6310	1.1662	3.4211	3.1425	3.1585	3.4494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.409	C1	O3	H6	108.151
C2	C1	O3	112.654	C2	C1	H4	108.247
C2	C1	H5	108.564	O3	C1	H4	112.617
O3	C1	H5	106.682	H4	C1	H5	107.901

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)