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	hartrees
Energy at 0K	-207.593156
Energy at 298.15K	-207.596467
HF Energy	-206.843134
Nuclear repulsion energy	102.021430

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	3868	3649	59.80	57.00	0.16	0.27
2	A	3167	2987	1.24	63.32	0.45	0.62
3	A	3085	2910	16.93	112.89	0.09	0.16
4	A	2197	2073	5.87	49.65	0.15	0.26
5	A	1512	1426	3.65	6.67	0.66	0.80
6	A	1422	1342	35.20	2.29	0.75	0.85
7	A	1379	1301	2.87	2.51	0.63	0.78
8	A	1233	1164	17.91	2.39	0.31	0.48
9	A	1098	1036	102.30	6.26	0.22	0.36
10	A	998	942	22.15	0.50	0.20	0.33
11	A	907	856	14.81	4.09	0.07	0.12
12	A	576	543	1.37	1.55	0.13	0.23
13	A	364	344	45.57	0.54	0.73	0.85
14	A	289	272	93.93	1.44	0.75	0.86
15	A	209	197	11.75	2.32	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.591	0.038
C2	0.819	0.118	-0.005
O3	-1.505	-0.455	-0.110
H4	-0.720	1.147	0.967
H5	-0.739	1.273	-0.793
H6	-1.395	-1.075	0.616
N7	1.918	-0.280	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4721	1.4088	1.0923	1.0875	1.9453	2.6410
C2	1.4721		2.3962	2.0913	2.0931	2.5901	1.1691
O3	1.4088	2.3962		2.0847	2.0102	0.9613	3.4297
H4	1.0923	2.0913	2.0847		1.7648	2.3490	3.1560
H5	1.0875	2.0931	2.0102	1.7648		2.8159	3.1743
H6	1.9453	2.5901	0.9613	2.3490	2.8159		3.4652
N7	2.6410	1.1691	3.4297	3.1560	3.1743	3.4652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.358	C1	O3	H6	108.863
C2	C1	O3	112.539	C2	C1	H4	108.368
C2	C1	H5	108.793	O3	C1	H4	112.313
O3	C1	H5	106.563	H4	C1	H5	108.118

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)