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	hartrees
Energy at 0K	-207.097067
Energy at 298.15K	-207.100305
HF Energy	-206.664697
Nuclear repulsion energy	100.083719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3506	14.39
2	A	3120	2994	5.86
3	A	3033	2910	23.34
4	A	2285	2192	3.31
5	A	1548	1486	3.30
6	A	1423	1365	24.28
7	A	1393	1337	6.57
8	A	1232	1182	20.46
9	A	1020	979	23.01
10	A	990	949	69.97
11	A	897	861	34.34
12	A	550	527	5.14
13	A	375	360	145.09
14	A	280	268	69.28
15	A	192	184	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.616	0.037
C2	0.842	0.128	0.001
O3	-1.533	-0.469	-0.115
H4	-0.734	1.183	0.968
H5	-0.753	1.284	-0.814
H6	-1.499	-1.074	0.654
N7	1.942	-0.301	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4903	1.4618	1.1033	1.0973	2.0268	2.6708
C2	1.4903		2.4517	2.1288	2.1314	2.7109	1.1809
O3	1.4618	2.4517		2.1311	2.0420	0.9788	3.4806
H4	1.1033	2.1288	2.1311		1.7849	2.4038	3.2145
H5	1.0973	2.1314	2.0420	1.7849		2.8756	3.2264
H6	2.0268	2.7109	0.9788	2.4038	2.8756		3.5895
N7	2.6708	1.1809	3.4806	3.2145	3.2264	3.5895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.755	C1	O3	H6	110.737
C2	C1	O3	112.296	C2	C1	H4	109.424
C2	C1	H5	109.983	O3	C1	H4	111.602
O3	C1	H5	104.976	H4	C1	H5	108.413

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)