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	hartrees
Energy at 0K	-207.453509
Energy at 298.15K	-207.456802
HF Energy	-206.778692
Nuclear repulsion energy	101.400390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3861	3861
2	A	3187	3187
3	A	3098	3098
4	A	2284	2284
5	A	1533	1533
6	A	1432	1432
7	A	1384	1384
8	A	1227	1227
9	A	1088	1088
10	A	998	998
11	A	900	900
12	A	559	559
13	A	377	377
14	A	294	294
15	A	200	200

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.597	0.038
C2	0.826	0.112	-0.005
O3	-1.517	-0.456	-0.111
H4	-0.720	1.151	0.970
H5	-0.742	1.275	-0.797
H6	-1.415	-1.074	0.624
N7	1.932	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4849	1.4196	1.0936	1.0884	1.9586	2.6582
C2	1.4849		2.4134	2.1025	2.1066	2.6118	1.1734
O3	1.4196	2.4134		2.0946	2.0173	0.9658	3.4555
H4	1.0936	2.1025	2.0946		1.7714	2.3561	3.1703
H5	1.0884	2.1066	2.0173	1.7714		2.8267	3.1899
H6	1.9586	2.6118	0.9658	2.3561	2.8267		3.4991
N7	2.6582	1.1734	3.4555	3.1703	3.1899	3.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.797	C1	O3	H6	108.897
C2	C1	O3	112.361	C2	C1	H4	108.295
C2	C1	H5	108.920	O3	C1	H4	112.255
O3	C1	H5	106.346	H4	C1	H5	108.550

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)