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	hartrees
Energy at 0K	-169.854547
Energy at 298.15K	-169.858487
HF Energy	-169.854547
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3666	59.48
2	A'	3224	3115	8.32
3	A'	3096	2992	9.20
4	A'	1722	1664	2.01
5	A'	1467	1417	26.19
6	A'	1376	1330	84.03
7	A'	1195	1155	11.94
8	A'	928	897	123.58
9	A'	537	519	6.77
10	A"	961	929	36.56
11	A"	804	776	7.99
12	A"	448	433	156.57

Atom	x (Å)	y (Å)
C1	1.138	-0.025
N2	0.000	0.535
O3	-1.033	-0.407
H4	1.264	-1.107
H5	2.002	0.630
H6	-1.829	0.136

	C1	N2	O3	H4	H5	H6
C1		1.2682	2.2050	1.0899	1.0840	2.9716
N2	1.2682		1.3982	2.0721	2.0042	1.8719
O3	2.2050	1.3982		2.4017	3.2077	0.9636
H4	1.0899	2.0721	2.4017		1.8877	3.3337
H5	1.0840	2.0042	3.2077	1.8877		3.8627
H6	2.9716	1.8719	0.9636	3.3337	3.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.482	N2	C1	H4	122.800
N2	C1	H5	116.657	N2	O3	H6	103.318
H4	C1	H5	120.544

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.267
2	N	-0.074
3	O	-0.482
4	H	0.198
5	H	0.218
6	H	0.406

	x	y	z	Total
	0.121	0.048	0.000	0.130
CHELPG
AIM
ESP

	x	y	z
x	5.347	-0.180	0.000
y	-0.180	2.981	0.000
z	0.000	0.000	1.713

<r²>	40.638
(<r²>)^1/2	6.375

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)