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	hartrees
Energy at 0K	-207.600578
Energy at 298.15K
HF Energy	-206.847829
Nuclear repulsion energy	102.363273

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.588	0.038
C2	0.825	0.109	-0.005
O3	-1.507	-0.450	-0.110
H4	-0.710	1.146	0.966
H5	-0.727	1.274	-0.791
H6	-1.400	-1.064	0.617
N7	1.911	-0.276	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4787	1.4044	1.0916	1.0869	1.9360	2.6309
C2	1.4787		2.4006	2.0921	2.0937	2.5910	1.1524
O3	1.4044	2.4006		2.0836	2.0111	0.9578	3.4242
H4	1.0916	2.0921	2.0836		1.7619	2.3412	3.1397
H5	1.0869	2.0937	2.0111	1.7619		2.8109	3.1567
H6	1.9360	2.5910	0.9578	2.3412	2.8109		3.4617
N7	2.6309	1.1524	3.4242	3.1397	3.1567	3.4617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.653	C1	O3	H6	108.605
C2	C1	O3	112.721	C2	C1	H4	108.026
C2	C1	H5	108.416	O3	C1	H4	112.585
O3	C1	H5	106.965	H4	C1	H5	107.953

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCD/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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)