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	hartrees
Energy at 0K	-207.436943
Energy at 298.15K	-207.440235
HF Energy	-206.796178
Nuclear repulsion energy	100.921333

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	3813	3656	51.74	61.65	0.14	0.25
2	A	3169	3039	2.13	65.36	0.45	0.62
3	A	3083	2957	19.65	122.50	0.08	0.15
4	A	2159	2071	8.26	50.14	0.15	0.26
5	A	1482	1421	2.56	6.88	0.64	0.78
6	A	1406	1348	40.24	2.59	0.71	0.83
7	A	1357	1301	2.40	2.22	0.60	0.75
8	A	1218	1168	15.87	2.39	0.30	0.46
9	A	1075	1031	97.17	6.53	0.24	0.39
10	A	985	944	18.78	0.65	0.13	0.23
11	A	902	865	16.41	5.14	0.07	0.13
12	A	565	542	1.75	1.71	0.12	0.21
13	A	363	349	58.99	0.40	0.74	0.85
14	A	290	278	76.11	1.76	0.75	0.86
15	A	205	197	9.76	2.43	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	0.597	0.038
C2	0.825	0.120	-0.006
O3	-1.522	-0.461	-0.111
H4	-0.727	1.158	0.977
H5	-0.749	1.282	-0.804
H6	-1.403	-1.080	0.623
N7	1.941	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4847	1.4240	1.1033	1.0986	1.9572	2.6711
C2	1.4847		2.4204	2.1101	2.1131	2.6075	1.1866
O3	1.4240	2.4204		2.1057	2.0283	0.9681	3.4695
H4	1.1033	2.1101	2.1057		1.7852	2.3639	3.1907
H5	1.0986	2.1131	2.0283	1.7852		2.8360	3.2106
H6	1.9572	2.6075	0.9681	2.3639	2.8360		3.4966
N7	2.6711	1.1866	3.4695	3.1907	3.2106	3.4966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.352	C1	O3	H6	108.297
C2	C1	O3	112.616	C2	C1	H4	108.339
C2	C1	H5	108.849	O3	C1	H4	112.236
O3	C1	H5	106.322	H4	C1	H5	108.343

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)