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	hartrees
Energy at 0K	-207.604753
Energy at 298.15K	-207.608108
HF Energy	-206.846104
Nuclear repulsion energy	102.288023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3682	51.68
2	A	3148	2969	2.61
3	A	3073	2898	18.62
4	A	2351	2217	1.17
5	A	1521	1434	2.95
6	A	1442	1360	44.62
7	A	1398	1319	3.18
8	A	1246	1175	17.34
9	A	1124	1060	100.43
10	A	1007	950	21.22
11	A	908	856	16.72
12	A	584	551	1.11
13	A	374	353	35.42
14	A	297	280	106.10
15	A	217	204	13.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.589	0.038
C2	0.826	0.108	-0.006
O3	-1.506	-0.450	-0.111
H4	-0.714	1.143	0.970
H5	-0.730	1.275	-0.792
H6	-1.408	-1.069	0.614
N7	1.914	-0.276	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4804	1.4039	1.0929	1.0882	1.9433	2.6341
C2	1.4804		2.4003	2.0954	2.0975	2.5999	1.1539
O3	1.4039	2.4003		2.0817	2.0111	0.9580	3.4257
H4	1.0929	2.0954	2.0817		1.7662	2.3460	3.1439
H5	1.0882	2.0975	2.0111	1.7662		2.8165	3.1620
H6	1.9433	2.5999	0.9580	2.3460	2.8165		3.4723
N7	2.6341	1.1539	3.4257	3.1439	3.1620	3.4723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.652	C1	O3	H6	109.270
C2	C1	O3	112.621	C2	C1	H4	108.093
C2	C1	H5	108.525	O3	C1	H4	112.383
O3	C1	H5	106.922	H4	C1	H5	108.146

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD/6-311+G(3df,2p)

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: CCSD/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)