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	hartrees
Energy at 0K	-207.393244
Energy at 298.15K	-207.396554
HF Energy	-206.760592
Nuclear repulsion energy	101.294674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3727	3576
2	A	3136	3008
3	A	3046	2922
4	A	2290	2197
5	A	1535	1472
6	A	1440	1382
7	A	1399	1342
8	A	1237	1187
9	A	1097	1052
10	A	1002	961
11	A	904	867
12	A	565	542
13	A	391	375
14	A	299	287
15	A	202	194

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	0.597	0.038
C2	0.827	0.120	-0.007
O3	-1.511	-0.464	-0.115
H4	-0.729	1.158	0.975
H5	-0.752	1.283	-0.799
H6	-1.417	-1.057	0.652
N7	1.930	-0.282	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4873	1.4189	1.1013	1.0954	1.9521	2.6607
C2	1.4873		2.4118	2.1118	2.1146	2.6177	1.1738
O3	1.4189	2.4118		2.1042	2.0234	0.9743	3.4467
H4	1.1013	2.1118	2.1042		1.7780	2.3411	3.1807
H5	1.0954	2.1146	2.0234	1.7780		2.8322	3.2022
H6	1.9521	2.6177	0.9743	2.3411	2.8322		3.4989
N7	2.6607	1.1738	3.4467	3.1807	3.2022	3.4989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.110	C1	O3	H6	107.869
C2	C1	O3	112.157	C2	C1	H4	108.417
C2	C1	H5	108.983	O3	C1	H4	112.607
O3	C1	H5	106.466	H4	C1	H5	108.073

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

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)/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)