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	hartrees
Energy at 0K	-207.732333
Energy at 298.15K	-207.735659
HF Energy	-206.845045
Nuclear repulsion energy	102.168443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3865	3865
2	A	3134	3134
3	A	3057	3057
4	A	2293	2293
5	A	1507	1507
6	A	1428	1428
7	A	1384	1384
8	A	1234	1234
9	A	1105	1105
10	A	997	997
11	A	903	903
12	A	577	577
13	A	369	369
14	A	292	292
15	A	213	213

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.590	0.038
C2	0.823	0.112	-0.006
O3	-1.507	-0.452	-0.111
H4	-0.715	1.145	0.969
H5	-0.733	1.276	-0.792
H6	-1.402	-1.071	0.616
N7	1.915	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4769	1.4065	1.0935	1.0887	1.9438	2.6363
C2	1.4769		2.3991	2.0938	2.0961	2.5954	1.1596
O3	1.4065	2.3991		2.0845	2.0125	0.9599	3.4276
H4	1.0935	2.0938	2.0845		1.7663	2.3472	3.1481
H5	1.0887	2.0961	2.0125	1.7663		2.8175	3.1668
H6	1.9438	2.5954	0.9599	2.3472	2.8175		3.4687
N7	2.6363	1.1596	3.4276	3.1481	3.1668	3.4687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.560	C1	O3	H6	108.990
C2	C1	O3	112.596	C2	C1	H4	108.167
C2	C1	H5	108.626	O3	C1	H4	112.385
O3	C1	H5	106.831	H4	C1	H5	108.084

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)