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	hartrees
Energy at 0K	-205.985676
Energy at 298.15K	-205.989200
HF Energy	-205.610170
Nuclear repulsion energy	100.999734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3390	7.90
2	A	3195	2985	4.44
3	A	3112	2908	21.31
4	A	2411	2253	2.36
5	A	1606	1500	3.49
6	A	1461	1365	21.65
7	A	1444	1350	6.14
8	A	1304	1218	22.73
9	A	1058	989	14.40
10	A	1019	952	78.28
11	A	906	847	31.73
12	A	613	572	2.03
13	A	456	426	43.84
14	A	349	326	146.96
15	A	237	222	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	0.611	0.037
C2	0.837	0.119	0.003
O3	-1.528	-0.462	-0.115
H4	-0.706	1.183	0.958
H5	-0.724	1.276	-0.809
H6	-1.456	-1.063	0.661
N7	1.919	-0.297	-0.018

	C1	C2	O3	H4	H5	H6	N7
C1		1.4796	1.4545	1.0946	1.0889	1.9991	2.6390
C2	1.4796		2.4385	2.1036	2.1061	2.6623	1.1596
O3	1.4545	2.4385		2.1296	2.0366	0.9844	3.4529
H4	1.0946	2.1036	2.1296		1.7699	2.3864	3.1678
H5	1.0889	2.1061	2.0366	1.7699		2.8576	3.1761
H6	1.9991	2.6623	0.9844	2.3864	2.8576		3.5270
N7	2.6390	1.1596	3.4529	3.1678	3.1761	3.5270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.371	C1	O3	H6	108.575
C2	C1	O3	112.420	C2	C1	H4	108.688
C2	C1	H5	109.215	O3	C1	H4	112.567
O3	C1	H5	105.498	H4	C1	H5	108.302

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)