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	hartrees
Energy at 0K	-207.508489
Energy at 298.15K	-207.511864
HF Energy	-206.821065
Nuclear repulsion energy	101.684631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3875	3738
2	A	3132	3021
3	A	3046	2938
4	A	2279	2198
5	A	1510	1456
6	A	1444	1393
7	A	1395	1345
8	A	1237	1194
9	A	1104	1065
10	A	1002	967
11	A	894	863
12	A	574	553
13	A	399	385
14	A	312	301
15	A	211	204

Atom	x (Å)	y (Å)	z (Å)
C1	-0.583	0.593	0.038
C2	0.826	0.119	-0.006
O3	-1.511	-0.461	-0.110
H4	-0.721	1.154	0.973
H5	-0.744	1.279	-0.800
H6	-1.369	-1.065	0.624
N7	1.923	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4876	1.4123	1.0997	1.0938	1.9267	2.6542
C2	1.4876		2.4107	2.1040	2.1070	2.5729	1.1669
O3	1.4123	2.4107		2.0987	2.0224	0.9610	3.4403
H4	1.0997	2.1040	2.0987		1.7776	2.3380	3.1663
H5	1.0938	2.1070	2.0224	1.7776		2.8125	3.1868
H6	1.9267	2.5729	0.9610	2.3380	2.8125		3.4443
N7	2.6542	1.1669	3.4403	3.1663	3.1868	3.4443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.122	C1	O3	H6	107.007
C2	C1	O3	112.437	C2	C1	H4	107.882
C2	C1	H5	108.448	O3	C1	H4	112.737
O3	C1	H5	106.917	H4	C1	H5	108.271

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)