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	hartrees
Energy at 0K	-207.446519
Energy at 298.15K	-207.449857
HF Energy	-206.781129
Nuclear repulsion energy	101.042965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3827	3694
2	A	3144	3034
3	A	3050	2943
4	A	2178	2102
5	A	1486	1434
6	A	1430	1381
7	A	1380	1332
8	A	1228	1185
9	A	1102	1064
10	A	989	954
11	A	892	861
12	A	566	546
13	A	394	380
14	A	303	293
15	A	205	197

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.591	0.037
C2	0.826	0.121	-0.005
O3	-1.517	-0.464	-0.112
H4	-0.728	1.163	0.976
H5	-0.752	1.284	-0.805
H6	-1.390	-1.056	0.643
N7	1.941	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4923	1.4128	1.1085	1.1023	1.9283	2.6763
C2	1.4923		2.4181	2.1136	2.1167	2.5914	1.1843
O3	1.4128	2.4181		2.1109	2.0295	0.9681	3.4647
H4	1.1085	2.1136	2.1109		1.7853	2.3395	3.1921
H5	1.1023	2.1167	2.0295	1.7853		2.8239	3.2118
H6	1.9283	2.5914	0.9681	2.3395	2.8239		3.4826
N7	2.6763	1.1843	3.4647	3.1921	3.2118	3.4826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.179	C1	O3	H6	106.683
C2	C1	O3	112.651	C2	C1	H4	107.804
C2	C1	H5	108.393	O3	C1	H4	113.142
O3	C1	H5	106.942	H4	C1	H5	107.709

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP4=FULL/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: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)