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	hartrees
Energy at 0K	-207.733868
Energy at 298.15K
HF Energy	-206.848360
Nuclear repulsion energy	102.077378

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.594	0.038
C2	0.819	0.120	-0.006
O3	-1.506	-0.456	-0.109
H4	-0.720	1.148	0.968
H5	-0.739	1.273	-0.794
H6	-1.376	-1.082	0.610
N7	1.913	-0.282	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4685	1.4137	1.0919	1.0874	1.9450	2.6345
C2	1.4685		2.3969	2.0904	2.0914	2.5772	1.1664
O3	1.4137	2.3969		2.0855	2.0117	0.9620	3.4248
H4	1.0919	2.0904	2.0855		1.7665	2.3512	3.1532
H5	1.0874	2.0914	2.0117	1.7665		2.8146	3.1711
H6	1.9450	2.5772	0.9620	2.3512	2.8146		3.4428
N7	2.6345	1.1664	3.4248	3.1532	3.1711	3.4428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.141	C1	O3	H6	108.412
C2	C1	O3	112.523	C2	C1	H4	108.565
C2	C1	H5	108.912	O3	C1	H4	112.044
O3	C1	H5	106.362	H4	C1	H5	108.300

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP4=FULL/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: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)