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	hartrees
Energy at 0K	-207.690443
Energy at 298.15K	-207.693832
HF Energy	-206.847377
Nuclear repulsion energy	102.768873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3957	3957	58.74
2	A	3180	3180	1.98
3	A	3106	3106	16.94
4	A	2436	2436	0.23
5	A	1527	1527	3.84
6	A	1452	1452	45.27
7	A	1408	1408	3.56
8	A	1255	1255	17.42
9	A	1145	1145	102.24
10	A	1014	1014	20.23
11	A	926	926	16.64
12	A	597	597	1.03
13	A	382	382	27.62
14	A	299	299	114.93
15	A	221	221	15.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.586	0.038
C2	0.823	0.107	-0.005
O3	-1.501	-0.447	-0.110
H4	-0.708	1.141	0.965
H5	-0.723	1.272	-0.789
H6	-1.404	-1.068	0.608
N7	1.903	-0.275	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4736	1.3982	1.0899	1.0853	1.9377	2.6192
C2	1.4736		2.3915	2.0867	2.0885	2.5914	1.1458
O3	1.3982	2.3915		2.0754	2.0056	0.9543	3.4100
H4	1.0899	2.0867	2.0754		1.7588	2.3434	3.1279
H5	1.0853	2.0885	2.0056	1.7588		2.8091	3.1446
H6	1.9377	2.5914	0.9543	2.3434	2.8091		3.4575
N7	2.6192	1.1458	3.4100	3.1279	3.1446	3.4575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.730	C1	O3	H6	109.457
C2	C1	O3	112.743	C2	C1	H4	108.048
C2	C1	H5	108.454	O3	C1	H4	112.466
O3	C1	H5	107.041	H4	C1	H5	107.917

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3=FULL/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: MP3=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)