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	hartrees
Energy at 0K	-207.700365
Energy at 298.15K	-207.703717
HF Energy	-206.846591
Nuclear repulsion energy	102.248322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3859	3693
2	A	3128	2993
3	A	3061	2929
4	A	2301	2201
5	A	1512	1447
6	A	1431	1369
7	A	1393	1333
8	A	1243	1189
9	A	1104	1056
10	A	995	952
11	A	905	866
12	A	579	554
13	A	377	360
14	A	299	286
15	A	216	207

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.590	0.038
C2	0.821	0.112	-0.005
O3	-1.507	-0.452	-0.110
H4	-0.710	1.149	0.964
H5	-0.727	1.271	-0.792
H6	-1.392	-1.064	0.620
N7	1.913	-0.278	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4739	1.4077	1.0901	1.0854	1.9357	2.6332
C2	1.4739		2.3981	2.0877	2.0881	2.5833	1.1595
O3	1.4077	2.3981		2.0866	2.0111	0.9602	3.4263
H4	1.0901	2.0877	2.0866		1.7603	2.3416	3.1423
H5	1.0854	2.0881	2.0111	1.7603		2.8095	3.1580
H6	1.9357	2.5833	0.9602	2.3416	2.8095		3.4566
N7	2.6332	1.1595	3.4263	3.1423	3.1580	3.4566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.619	C1	O3	H6	108.176
C2	C1	O3	112.635	C2	C1	H4	108.082
C2	C1	H5	108.395	O3	C1	H4	112.690
O3	C1	H5	106.835	H4	C1	H5	108.029

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)