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	hartrees
Energy at 0K	-169.881263
Energy at 298.15K	-169.885199
HF Energy	-169.881263
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3676	87.78
2	A'	3226	3115	3.95
3	A'	3100	2992	5.55
4	A'	1714	1655	4.92
5	A'	1456	1405	13.02
6	A'	1351	1304	89.84
7	A'	1184	1143	8.84
8	A'	905	874	129.75
9	A'	535	517	6.13
10	A"	988	954	38.18
11	A"	801	773	6.54
12	A"	440	425	147.20

Atom	x (Å)	y (Å)
C1	1.139	-0.018
N2	0.000	0.535
O3	-1.035	-0.415
H4	1.275	-1.097
H5	1.996	0.644
H6	-1.829	0.133

	C1	N2	O3	H4	H5	H6
C1		1.2661	2.2101	1.0883	1.0824	2.9717
N2	1.2661		1.4044	2.0710	1.9991	1.8721
O3	2.2101	1.4044		2.4084	3.2105	0.9646
H4	1.0883	2.0710	2.4084		1.8847	3.3385
H5	1.0824	1.9991	3.2105	1.8847		3.8586
H6	2.9717	1.8721	0.9646	3.3385	3.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.600	N2	C1	H4	123.017
N2	C1	H5	116.473	N2	O3	H6	102.839
H4	C1	H5	120.509

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYP/TZVP

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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Number	Element	Mulliken
1	C	-0.168
2	N	-0.063
3	O	-0.302
4	H	0.110
5	H	0.134
6	H	0.288

	x	y	z	Total
	0.286	-0.062	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	5.620	-0.141	0.000
y	-0.141	3.281	0.000
z	0.000	0.000	2.228

<r²>	40.888
(<r²>)^1/2	6.394

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)