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	hartrees
Energy at 0K	-169.555526
Energy at 298.15K	-169.559433
HF Energy	-169.555526
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3550	58.07
2	A'	3308	3162	4.17
3	A'	3178	3038	0.96
4	A'	1723	1647	1.50
5	A'	1479	1414	11.69
6	A'	1351	1292	93.57
7	A'	1194	1141	5.64
8	A'	855	818	110.78
9	A'	516	493	7.92
10	A"	1023	978	58.37
11	A"	803	768	3.96
12	A"	441	421	200.07

Atom	x (Å)	y (Å)
C1	1.151	-0.006
N2	0.000	0.554
O3	-1.043	-0.437
H4	1.286	-1.085
H5	2.010	0.653
H6	-1.864	0.088

	C1	N2	O3	H4	H5	H6
C1		1.2801	2.2358	1.0871	1.0825	3.0163
N2	1.2801		1.4379	2.0828	2.0128	1.9207
O3	2.2358	1.4379		2.4170	3.2415	0.9746
H4	1.0871	2.0828	2.4170		1.8824	3.3610
H5	1.0825	2.0128	3.2415	1.8824		3.9148
H6	3.0163	1.9207	0.9746	3.3610	3.9148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.549	N2	C1	H4	123.039
N2	C1	H5	116.601	N2	O3	H6	103.865
H4	C1	H5	120.360

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.158
2	N	-0.111
3	O	-0.525
4	H	0.190
5	H	0.197
6	H	0.407

	x	y	z	Total
	0.336	0.041	0.000	0.339
CHELPG
AIM
ESP

	x	y	z
x	5.285	-0.090	0.000
y	-0.090	2.758	0.000
z	0.000	0.000	1.178

<r²>	41.417
(<r²>)^1/2	6.436

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)