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	hartrees
Energy at 0K	-169.342250
Energy at 298.15K	-169.346159
HF Energy	-168.837717
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3580	62.17
2	A'	3287	3122	6.24
3	A'	3168	3009	3.44
4	A'	1745	1658	0.45
5	A'	1490	1415	20.03
6	A'	1391	1321	80.50
7	A'	1214	1153	9.82
8	A'	945	898	86.96
9	A'	539	512	7.59
10	A"	981	932	35.59
11	A"	803	763	3.66
12	A"	411	391	150.95

Atom	x (Å)	y (Å)
C1	1.139	-0.033
N2	0.000	0.549
O3	-1.033	-0.410
H4	1.248	-1.117
H5	2.015	0.608
H6	-1.832	0.144

	C1	N2	O3	H4	H5	H6
C1		1.2785	2.2042	1.0900	1.0854	2.9759
N2	1.2785		1.4091	2.0813	2.0155	1.8760
O3	2.2042	1.4091		2.3879	3.2131	0.9722
H4	1.0900	2.0813	2.3879		1.8883	3.3279
H5	1.0854	2.0155	3.2131	1.8883		3.8744
H6	2.9759	1.8760	0.9722	3.3279	3.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.099	N2	C1	H4	122.782
N2	C1	H5	116.755	N2	O3	H6	102.411
H4	C1	H5	120.463

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

	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 CH2NOH (formaldoxime)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)