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	hartrees
Energy at 0K	-207.393665
Energy at 298.15K	-207.397042
HF Energy	-206.773029
Nuclear repulsion energy	101.847209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3678	35.38
2	A	3206	3006	7.37
3	A	3121	2926	25.69
4	A	2381	2233	2.79
5	A	1555	1458	0.87
6	A	1457	1366	52.42
7	A	1423	1334	3.43
8	A	1256	1177	19.10
9	A	1131	1061	91.64
10	A	1017	953	26.10
11	A	924	866	22.26
12	A	583	546	2.84
13	A	393	369	82.13
14	A	310	290	80.64
15	A	212	199	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.592	0.037
C2	0.826	0.115	-0.005
O3	-1.507	-0.459	-0.114
H4	-0.721	1.150	0.966
H5	-0.739	1.276	-0.793
H6	-1.427	-1.044	0.645
N7	1.922	-0.279	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4836	1.4111	1.0932	1.0880	1.9415	2.6474
C2	1.4836		2.4052	2.1004	2.1028	2.6159	1.1640
O3	1.4111	2.4052		2.0913	2.0149	0.9623	3.4348
H4	1.0932	2.1004	2.0913		1.7644	2.3273	3.1606
H5	1.0880	2.1028	2.0149	1.7644		2.8154	3.1794
H6	1.9415	2.6159	0.9623	2.3273	2.8154		3.4974
N7	2.6474	1.1640	3.4348	3.1606	3.1794	3.4974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.428	C1	O3	H6	108.279
C2	C1	O3	112.351	C2	C1	H4	108.244
C2	C1	H5	108.734	O3	C1	H4	112.630
O3	C1	H5	106.746	H4	C1	H5	107.983

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)