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	hartrees
Energy at 0K	-207.436211
Energy at 298.15K	-207.439486
HF Energy	-206.778467
Nuclear repulsion energy	101.324128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3860	3704
2	A	3185	3056
3	A	3097	2972
4	A	2283	2191
5	A	1532	1470
6	A	1431	1373
7	A	1382	1326
8	A	1225	1176
9	A	1087	1043
10	A	997	957
11	A	899	863
12	A	556	533
13	A	375	360
14	A	289	277
15	A	196	188

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.597	0.038
C2	0.827	0.113	-0.005
O3	-1.518	-0.457	-0.111
H4	-0.721	1.151	0.971
H5	-0.743	1.277	-0.797
H6	-1.412	-1.076	0.623
N7	1.933	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4867	1.4207	1.0946	1.0894	1.9595	2.6606
C2	1.4867		2.4153	2.1044	2.1089	2.6117	1.1741
O3	1.4207	2.4153		2.0964	2.0192	0.9663	3.4573
H4	1.0946	2.1044	2.0964		1.7732	2.3584	3.1728
H5	1.0894	2.1089	2.0192	1.7732		2.8287	3.1933
H6	1.9595	2.6117	0.9663	2.3584	2.8287		3.4980
N7	2.6606	1.1741	3.4573	3.1728	3.1933	3.4980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.731	C1	O3	H6	108.865
C2	C1	O3	112.333	C2	C1	H4	108.267
C2	C1	H5	108.924	O3	C1	H4	112.269
O3	C1	H5	106.366	H4	C1	H5	108.570

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD(T)/6-31+G**

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: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)