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	hartrees
Energy at 0K	-207.366174
Energy at 298.15K	-207.369539
HF Energy	-206.762744
Nuclear repulsion energy	101.695266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3583	35.39
2	A	3164	2995	5.69
3	A	3080	2915	22.52
4	A	2380	2253	2.49
5	A	1548	1465	1.97
6	A	1455	1377	51.96
7	A	1417	1341	2.13
8	A	1253	1186	20.02
9	A	1127	1067	90.69
10	A	1015	960	25.17
11	A	924	874	22.29
12	A	582	551	2.63
13	A	395	374	88.06
14	A	309	293	81.89
15	A	212	200	8.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.594	0.038
C2	0.827	0.114	-0.006
O3	-1.508	-0.459	-0.115
H4	-0.724	1.154	0.972
H5	-0.743	1.280	-0.797
H6	-1.425	-1.053	0.649
N7	1.922	-0.280	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4838	1.4137	1.0991	1.0935	1.9501	2.6477
C2	1.4838		2.4064	2.1077	2.1094	2.6191	1.1641
O3	1.4137	2.4064		2.0969	2.0184	0.9711	3.4360
H4	1.0991	2.1077	2.0969		1.7735	2.3373	3.1672
H5	1.0935	2.1094	2.0184	1.7735		2.8278	3.1860
H6	1.9501	2.6191	0.9711	2.3373	2.8278		3.4983
N7	2.6477	1.1641	3.4360	3.1672	3.1860	3.4983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.405	C1	O3	H6	108.276
C2	C1	O3	112.281	C2	C1	H4	108.465
C2	C1	H5	108.920	O3	C1	H4	112.529
O3	C1	H5	106.530	H4	C1	H5	107.968

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)