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	hartrees
Energy at 0K	-207.615747
Energy at 298.15K	-207.619107
HF Energy	-206.856251
Nuclear repulsion energy	102.228486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3886	49.21
2	A	3151	3151	3.29
3	A	3076	3076	19.92
4	A	2344	2344	1.16
5	A	1517	1517	2.44
6	A	1444	1444	46.13
7	A	1401	1401	2.45
8	A	1249	1249	16.01
9	A	1116	1116	97.21
10	A	1007	1007	21.46
11	A	908	908	17.61
12	A	585	585	1.53
13	A	379	379	38.91
14	A	302	302	101.53
15	A	217	217	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.590	0.038
C2	0.825	0.110	-0.006
O3	-1.508	-0.452	-0.110
H4	-0.712	1.145	0.968
H5	-0.730	1.275	-0.791
H6	-1.397	-1.068	0.615
N7	1.914	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4797	1.4072	1.0918	1.0870	1.9391	2.6347
C2	1.4797		2.4022	2.0935	2.0960	2.5905	1.1552
O3	1.4072	2.4022		2.0846	2.0127	0.9583	3.4277
H4	1.0918	2.0935	2.0846		1.7643	2.3437	3.1436
H5	1.0870	2.0960	2.0127	1.7643		2.8131	3.1624
H6	1.9391	2.5905	0.9583	2.3437	2.8131		3.4615
N7	2.6347	1.1552	3.4277	3.1436	3.1624	3.4615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.603	C1	O3	H6	108.639
C2	C1	O3	112.611	C2	C1	H4	108.056
C2	C1	H5	108.527	O3	C1	H4	112.454
O3	C1	H5	106.897	H4	C1	H5	108.142

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/Def2TZVPP

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: QCISD/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)