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	hartrees
Energy at 0K	-207.641697
Energy at 298.15K	-207.645018
HF Energy	-206.845653
Nuclear repulsion energy	101.879355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3839	3642
2	A	3126	2965
3	A	3049	2892
4	A	2278	2160
5	A	1501	1424
6	A	1427	1354
7	A	1384	1313
8	A	1236	1172
9	A	1095	1038
10	A	993	942
11	A	894	848
12	A	571	542
13	A	370	351
14	A	295	280
15	A	210	199

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.592	0.038
C2	0.825	0.114	-0.006
O3	-1.512	-0.455	-0.110
H4	-0.714	1.151	0.968
H5	-0.734	1.276	-0.794
H6	-1.391	-1.068	0.621
N7	1.920	-0.279	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4819	1.4117	1.0940	1.0891	1.9388	2.6449
C2	1.4819		2.4079	2.0969	2.0985	2.5891	1.1633
O3	1.4117	2.4079		2.0928	2.0173	0.9619	3.4382
H4	1.0940	2.0969	2.0928		1.7672	2.3463	3.1548
H5	1.0891	2.0985	2.0173	1.7672		2.8161	3.1736
H6	1.9388	2.5891	0.9619	2.3463	2.8161		3.4631
N7	2.6449	1.1633	3.4382	3.1548	3.1736	3.4631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.403	C1	O3	H6	108.029
C2	C1	O3	112.612	C2	C1	H4	108.038
C2	C1	H5	108.447	O3	C1	H4	112.656
O3	C1	H5	106.833	H4	C1	H5	108.089

All results from a given calculation for HOCH₂CN (cyanomethanol)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)