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	hartrees
Energy at 0K	-207.600102
Energy at 298.15K	-207.603489
HF Energy	-206.848383
Nuclear repulsion energy	102.516608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3929	3712	54.01
2	A	3172	2997	2.91
3	A	3098	2927	18.54
4	A	2431	2296	0.36
5	A	1521	1437	2.81
6	A	1450	1370	48.27
7	A	1409	1331	2.64
8	A	1257	1188	15.48
9	A	1136	1073	97.17
10	A	1010	954	20.50
11	A	918	867	17.85
12	A	593	560	1.58
13	A	382	361	36.29
14	A	303	286	103.39
15	A	218	206	12.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.587	0.038
C2	0.825	0.108	-0.006
O3	-1.506	-0.449	-0.110
H4	-0.707	1.145	0.965
H5	-0.724	1.274	-0.790
H6	-1.396	-1.065	0.614
N7	1.908	-0.276	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4778	1.4031	1.0903	1.0857	1.9339	2.6262
C2	1.4778		2.3992	2.0891	2.0910	2.5872	1.1486
O3	1.4031	2.3992		2.0821	2.0105	0.9564	3.4192
H4	1.0903	2.0891	2.0821		1.7596	2.3408	3.1330
H5	1.0857	2.0910	2.0105	1.7596		2.8087	3.1506
H6	1.9339	2.5872	0.9564	2.3408	2.8087		3.4541
N7	2.6262	1.1486	3.4192	3.1330	3.1506	3.4541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.629	C1	O3	H6	108.610
C2	C1	O3	112.747	C2	C1	H4	107.927
C2	C1	H5	108.345	O3	C1	H4	112.638
O3	C1	H5	107.075	H4	C1	H5	107.929

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)