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	hartrees
Energy at 0K	-207.434634
Energy at 298.15K	-207.437972
HF Energy	-206.782565
Nuclear repulsion energy	101.134747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3822	3741
2	A	3136	3069
3	A	3043	2979
4	A	2272	2224
5	A	1484	1453
6	A	1432	1402
7	A	1380	1351
8	A	1228	1202
9	A	1106	1082
10	A	988	967
11	A	893	874
12	A	566	554
13	A	392	384
14	A	304	297
15	A	205	201

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.592	0.038
C2	0.829	0.119	-0.006
O3	-1.517	-0.463	-0.113
H4	-0.726	1.163	0.978
H5	-0.749	1.285	-0.805
H6	-1.391	-1.057	0.642
N7	1.937	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4953	1.4127	1.1092	1.1031	1.9302	2.6724
C2	1.4953		2.4194	2.1162	2.1191	2.5941	1.1774
O3	1.4127	2.4194		2.1116	2.0309	0.9685	3.4608
H4	1.1092	2.1162	2.1116		1.7876	2.3417	3.1874
H5	1.1031	2.1191	2.0309	1.7876		2.8268	3.2073
H6	1.9302	2.5941	0.9685	2.3417	2.8268		3.4807
N7	2.6724	1.1774	3.4608	3.1874	3.2073	3.4807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.250	C1	O3	H6	106.824
C2	C1	O3	112.577	C2	C1	H4	107.757
C2	C1	H5	108.333	O3	C1	H4	113.164
O3	C1	H5	107.012	H4	C1	H5	107.804

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)