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	hartrees
Energy at 0K	-207.479190
Energy at 298.15K	-207.482551
HF Energy	-206.810290
Nuclear repulsion energy	101.592826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3804	3663
2	A	3124	3008
3	A	3031	2918
4	A	2272	2187
5	A	1516	1460
6	A	1445	1392
7	A	1396	1344
8	A	1243	1197
9	A	1102	1061
10	A	997	960
11	A	894	861
12	A	573	552
13	A	399	385
14	A	310	298
15	A	211	203

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	0.593	0.038
C2	0.829	0.118	-0.007
O3	-1.512	-0.459	-0.112
H4	-0.722	1.152	0.975
H5	-0.747	1.279	-0.798
H6	-1.409	-1.062	0.631
N7	1.926	-0.280	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4880	1.4122	1.1005	1.0942	1.9435	2.6552
C2	1.4880		2.4124	2.1064	2.1114	2.6086	1.1676
O3	1.4122	2.4124		2.0974	2.0188	0.9627	3.4440
H4	1.1005	2.1064	2.0974		1.7780	2.3437	3.1687
H5	1.0942	2.1114	2.0188	1.7780		2.8219	3.1925
H6	1.9435	2.6086	0.9627	2.3437	2.8219		3.4859
N7	2.6552	1.1676	3.4440	3.1687	3.1925	3.4859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.146	C1	O3	H6	108.347
C2	C1	O3	112.539	C2	C1	H4	107.992
C2	C1	H5	108.746	O3	C1	H4	112.584
O3	C1	H5	106.620	H4	C1	H5	108.219

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)