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	hartrees
Energy at 0K	-207.447892
Energy at 298.15K	-207.451193
HF Energy	-206.796500
Nuclear repulsion energy	101.010581

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	3815	3698	51.91	61.55	0.14	0.25
2	A	3173	3076	2.07	65.09	0.45	0.62
3	A	3088	2993	19.55	122.39	0.08	0.15
4	A	2165	2098	8.06	50.32	0.15	0.26
5	A	1484	1438	2.66	6.87	0.64	0.78
6	A	1407	1364	39.94	2.57	0.71	0.83
7	A	1359	1317	2.37	2.24	0.60	0.75
8	A	1220	1182	16.01	2.39	0.30	0.46
9	A	1078	1045	97.25	6.45	0.24	0.39
10	A	986	955	18.51	0.66	0.13	0.23
11	A	905	877	16.42	5.11	0.07	0.13
12	A	568	550	1.72	1.70	0.12	0.21
13	A	365	354	56.20	0.42	0.74	0.85
14	A	291	282	78.95	1.73	0.75	0.86
15	A	206	200	9.99	2.42	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.596	0.038
C2	0.824	0.120	-0.005
O3	-1.521	-0.460	-0.111
H4	-0.727	1.157	0.976
H5	-0.748	1.281	-0.803
H6	-1.403	-1.079	0.623
N7	1.940	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4829	1.4227	1.1024	1.0977	1.9560	2.6684
C2	1.4829		2.4183	2.1079	2.1107	2.6061	1.1857
O3	1.4227	2.4183		2.1039	2.0266	0.9676	3.4667
H4	1.1024	2.1079	2.1039		1.7832	2.3623	3.1878
H5	1.0977	2.1107	2.0266	1.7832		2.8341	3.2071
H6	1.9560	2.6061	0.9676	2.3623	2.8341		3.4950
N7	2.6684	1.1857	3.4667	3.1878	3.2071	3.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.378	C1	O3	H6	108.321
C2	C1	O3	112.648	C2	C1	H4	108.348
C2	C1	H5	108.837	O3	C1	H4	112.236
O3	C1	H5	106.331	H4	C1	H5	108.300

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)