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	hartrees
Energy at 0K	-207.640273
Energy at 298.15K	-207.643573
HF Energy	-206.844356
Nuclear repulsion energy	101.925836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3856	3677
2	A	3125	2980
3	A	3049	2907
4	A	2276	2170
5	A	1503	1433
6	A	1423	1357
7	A	1378	1314
8	A	1229	1172
9	A	1094	1044
10	A	992	946
11	A	894	853
12	A	570	544
13	A	363	346
14	A	288	274
15	A	209	200

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	1.148	0.971
H5	-0.735	1.277	-0.795
H6	-1.401	-1.073	0.617
N7	1.919	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4817	1.4102	1.0948	1.0902	1.9468	2.6438
C2	1.4817		2.4049	2.0986	2.1005	2.5987	1.1623
O3	1.4102	2.4049		2.0893	2.0168	0.9611	3.4347
H4	1.0948	2.0986	2.0893		1.7705	2.3511	3.1558
H5	1.0902	2.1005	2.0168	1.7705		2.8219	3.1741
H6	1.9468	2.5987	0.9611	2.3511	2.8219		3.4726
N7	2.6438	1.1623	3.4347	3.1558	3.1741	3.4726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.508	C1	O3	H6	108.888
C2	C1	O3	112.501	C2	C1	H4	108.136
C2	C1	H5	108.558	O3	C1	H4	112.421
O3	C1	H5	106.831	H4	C1	H5	108.249

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)