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	hartrees
Energy at 0K	-207.623636
Energy at 298.15K
HF Energy	-206.850488
Nuclear repulsion energy	102.166789

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.591	0.038
C2	0.825	0.111	-0.006
O3	-1.508	-0.452	-0.111
H4	-0.714	1.145	0.970
H5	-0.731	1.276	-0.792
H6	-1.401	-1.071	0.615
N7	1.914	-0.278	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4792	1.4091	1.0924	1.0880	1.9451	2.6347
C2	1.4792		2.4027	2.0951	2.0974	2.5960	1.1558
O3	1.4091	2.4027		2.0852	2.0139	0.9603	3.4279
H4	1.0924	2.0951	2.0852		1.7665	2.3473	3.1458
H5	1.0880	2.0974	2.0139	1.7665		2.8181	3.1646
H6	1.9451	2.5960	0.9603	2.3473	2.8181		3.4663
N7	2.6347	1.1558	3.4279	3.1458	3.1646	3.4663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.558	C1	O3	H6	108.876
C2	C1	O3	112.562	C2	C1	H4	108.178
C2	C1	H5	108.613	O3	C1	H4	112.316
O3	C1	H5	106.805	H4	C1	H5	108.223

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)