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	hartrees
Energy at 0K	-167.518924
Energy at 298.15K	-167.522722
HF Energy	-167.518924
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3298	9.26
2	A'	3544	3137	2.63
3	A'	3363	2976	20.43
4	A'	1732	1533	3.84
5	A'	1549	1371	14.42
6	A'	1454	1287	46.27
7	A'	1248	1105	11.14
8	A'	1050	929	32.76
9	A'	509	450	3.38
10	A"	936	829	34.52
11	A"	806	714	2.06
12	A"	480	424	69.23

Atom	x (Å)	y (Å)
C1	1.167	-0.055
N2	0.000	0.570
O3	-1.061	-0.414
H4	1.288	-1.150
H5	2.064	0.577
H6	-1.866	0.225

	C1	N2	O3	H4	H5	H6
C1		1.3235	2.2560	1.1017	1.0978	3.0459
N2	1.3235		1.4472	2.1491	2.0643	1.8980
O3	2.2560	1.4472		2.4614	3.2784	1.0289
H4	1.1017	2.1491	2.4614		1.8932	3.4414
H5	1.0978	2.0643	3.2784	1.8932		3.9464
H6	3.0459	1.8980	1.0289	3.4414	3.9464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.940	N2	C1	H4	124.531
N2	C1	H5	116.671	N2	O3	H6	98.683
H4	C1	H5	118.797

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3PW91/STO-3G

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	-0.097
2	N	-0.130
3	O	-0.165
4	H	0.090
5	H	0.096
6	H	0.206

	x	y	z	Total
	-0.271	-0.231	0.000	0.356
CHELPG
AIM
ESP

	x	y	z
x	3.917	-0.167	0.000
y	-0.167	1.476	0.000
z	0.000	0.000	0.455

<r²>	41.514
(<r²>)^1/2	6.443

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)