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	hartrees
Energy at 0K	-207.621599
Energy at 298.15K
HF Energy	-206.850711
Nuclear repulsion energy	102.224102

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.591	0.038
C2	0.825	0.110	-0.006
O3	-1.508	-0.452	-0.110
H4	-0.713	1.144	0.969
H5	-0.730	1.276	-0.792
H6	-1.400	-1.072	0.615
N7	1.913	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4788	1.4082	1.0922	1.0878	1.9444	2.6331
C2	1.4788		2.4018	2.0945	2.0967	2.5952	1.1545
O3	1.4082	2.4018		2.0844	2.0133	0.9600	3.4260
H4	1.0922	2.0945	2.0844		1.7660	2.3471	3.1439
H5	1.0878	2.0967	2.0133	1.7660		2.8175	3.1626
H6	1.9444	2.5952	0.9600	2.3471	2.8175		3.4645
N7	2.6331	1.1545	3.4260	3.1439	3.1626	3.4645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.561	C1	O3	H6	108.911
C2	C1	O3	112.571	C2	C1	H4	108.163
C2	C1	H5	108.593	O3	C1	H4	112.333
O3	C1	H5	106.832	H4	C1	H5	108.203

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)