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	hartrees
Energy at 0K	-207.639302
Energy at 298.15K	-207.642604
HF Energy	-206.844480
Nuclear repulsion energy	101.942739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3858	3807
2	A	3126	3085
3	A	3048	3008
4	A	2281	2252
5	A	1502	1483
6	A	1423	1404
7	A	1377	1359
8	A	1226	1210
9	A	1097	1083
10	A	994	981
11	A	893	881
12	A	570	563
13	A	368	363
14	A	289	285
15	A	207	204

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.592	0.038
C2	0.825	0.113	-0.006
O3	-1.509	-0.454	-0.111
H4	-0.717	1.147	0.972
H5	-0.736	1.278	-0.794
H6	-1.402	-1.073	0.617
N7	1.919	-0.278	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4820	1.4097	1.0949	1.0901	1.9462	2.6435
C2	1.4820		2.4050	2.0988	2.1015	2.5987	1.1617
O3	1.4097	2.4050		2.0883	2.0159	0.9610	3.4348
H4	1.0949	2.0988	2.0883		1.7704	2.3498	3.1551
H5	1.0901	2.1015	2.0159	1.7704		2.8210	3.1749
H6	1.9462	2.5987	0.9610	2.3498	2.8210		3.4728
N7	2.6435	1.1617	3.4348	3.1551	3.1749	3.4728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.491	C1	O3	H6	108.889
C2	C1	O3	112.521	C2	C1	H4	108.132
C2	C1	H5	108.626	O3	C1	H4	112.377
O3	C1	H5	106.799	H4	C1	H5	108.245

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)