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	hartrees
Energy at 0K	-205.982289
Energy at 298.15K	-205.985825
HF Energy	-205.610380
Nuclear repulsion energy	101.074910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3392	8.08
2	A	3199	2980	4.44
3	A	3118	2904	20.91
4	A	2424	2258	2.33
5	A	1608	1498	3.60
6	A	1463	1363	21.45
7	A	1447	1348	6.57
8	A	1306	1216	22.57
9	A	1062	990	17.83
10	A	1022	952	73.99
11	A	910	848	31.61
12	A	615	573	1.93
13	A	455	424	43.09
14	A	348	324	148.17
15	A	238	222	7.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	0.610	0.037
C2	0.837	0.119	0.003
O3	-1.527	-0.462	-0.115
H4	-0.706	1.182	0.958
H5	-0.724	1.276	-0.809
H6	-1.456	-1.062	0.660
N7	1.918	-0.297	-0.018

	C1	C2	O3	H4	H5	H6	N7
C1		1.4787	1.4532	1.0944	1.0888	1.9982	2.6368
C2	1.4787		2.4368	2.1030	2.1053	2.6613	1.1583
O3	1.4532	2.4368		2.1280	2.0357	0.9836	3.4503
H4	1.0944	2.1030	2.1280		1.7693	2.3853	3.1660
H5	1.0888	2.1053	2.0357	1.7693		2.8566	3.1740
H6	1.9982	2.6613	0.9836	2.3853	2.8566		3.5255
N7	2.6368	1.1583	3.4503	3.1660	3.1740	3.5255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.392	C1	O3	H6	108.641
C2	C1	O3	112.428	C2	C1	H4	108.713
C2	C1	H5	109.218	O3	C1	H4	112.534
O3	C1	H5	105.523	H4	C1	H5	108.273

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)