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	hartrees
Energy at 0K	-207.418158
Energy at 298.15K	-207.421524
HF Energy	-206.781544
Nuclear repulsion energy	102.028651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3946	3676	48.77
2	A	3233	3012	3.41
3	A	3149	2933	20.07
4	A	2441	2274	0.55
5	A	1552	1446	1.99
6	A	1455	1356	49.34
7	A	1407	1311	3.22
8	A	1248	1163	18.30
9	A	1128	1051	101.05
10	A	1014	945	26.08
11	A	927	863	22.85
12	A	583	543	3.45
13	A	385	359	75.04
14	A	306	285	99.46
15	A	211	197	9.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.593	0.038
C2	0.826	0.108	-0.004
O3	-1.510	-0.452	-0.111
H4	-0.714	1.146	0.967
H5	-0.732	1.273	-0.793
H6	-1.417	-1.069	0.620
N7	1.918	-0.278	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4803	1.4118	1.0901	1.0853	1.9529	2.6389
C2	1.4803		2.4043	2.0949	2.0984	2.6088	1.1587
O3	1.4118	2.4043		2.0855	2.0114	0.9610	3.4340
H4	1.0901	2.0949	2.0855		1.7643	2.3495	3.1490
H5	1.0853	2.0984	2.0114	1.7643		2.8194	3.1672
H6	1.9529	2.6088	0.9610	2.3495	2.8194		3.4862
N7	2.6389	1.1587	3.4340	3.1490	3.1672	3.4862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.842	C1	O3	H6	109.307
C2	C1	O3	112.450	C2	C1	H4	108.216
C2	C1	H5	108.776	O3	C1	H4	112.296
O3	C1	H5	106.582	H4	C1	H5	108.394

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)