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	hartrees
Energy at 0K	-207.495547
Energy at 298.15K	-207.498916
HF Energy	-206.786274
Nuclear repulsion energy	101.942624

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	3875	3660	52.19	49.45	0.25	0.40
2	A	3185	3008	2.35	64.39	0.48	0.65
3	A	3099	2927	17.32	94.42	0.12	0.22
4	A	2211	2088	6.76	31.79	0.23	0.37
5	A	1517	1433	2.51	10.67	0.67	0.80
6	A	1435	1355	41.19	5.29	0.75	0.86
7	A	1396	1318	2.26	4.66	0.72	0.84
8	A	1243	1174	16.38	3.68	0.56	0.72
9	A	1110	1049	90.13	4.79	0.27	0.42
10	A	1002	946	21.58	0.47	0.35	0.52
11	A	911	860	14.82	3.15	0.12	0.22
12	A	579	547	1.27	1.34	0.24	0.38
13	A	391	369	58.93	0.69	0.73	0.84
14	A	308	291	80.53	3.14	0.75	0.86
15	A	215	203	9.47	3.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.590	0.038
C2	0.817	0.120	-0.006
O3	-1.503	-0.460	-0.111
H4	-0.723	1.154	0.965
H5	-0.744	1.274	-0.796
H6	-1.385	-1.058	0.632
N7	1.920	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4729	1.4077	1.0953	1.0903	1.9294	2.6459
C2	1.4729		2.3942	2.0939	2.0957	2.5776	1.1733
O3	1.4077	2.3942		2.0913	2.0124	0.9614	3.4300
H4	1.0953	2.0939	2.0913		1.7652	2.3336	3.1628
H5	1.0903	2.0957	2.0124	1.7652		2.8082	3.1811
H6	1.9294	2.5776	0.9614	2.3336	2.8082		3.4572
N7	2.6459	1.1733	3.4300	3.1628	3.1811	3.4572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.256	C1	O3	H6	107.565
C2	C1	O3	112.414	C2	C1	H4	108.346
C2	C1	H5	108.780	O3	C1	H4	112.748
O3	C1	H5	106.645	H4	C1	H5	107.734

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)