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	hartrees
Energy at 0K	-207.615648
Energy at 298.15K
HF Energy	-206.851101
Nuclear repulsion energy	102.328749

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.590	0.038
C2	0.825	0.110	-0.006
O3	-1.507	-0.451	-0.110
H4	-0.712	1.144	0.969
H5	-0.729	1.276	-0.791
H6	-1.401	-1.071	0.613
N7	1.911	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4778	1.4067	1.0919	1.0876	1.9434	2.6299
C2	1.4778		2.4002	2.0936	2.0955	2.5946	1.1523
O3	1.4067	2.4002		2.0829	2.0121	0.9589	3.4228
H4	1.0919	2.0936	2.0829		1.7649	2.3468	3.1410
H5	1.0876	2.0955	2.0121	1.7649		2.8162	3.1591
H6	1.9434	2.5946	0.9589	2.3468	2.8162		3.4627
N7	2.6299	1.1523	3.4228	3.1410	3.1591	3.4627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.592	C1	O3	H6	109.004
C2	C1	O3	112.611	C2	C1	H4	108.178
C2	C1	H5	108.583	O3	C1	H4	112.332
O3	C1	H5	106.845	H4	C1	H5	108.141

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)