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	hartrees
Energy at 0K	-169.777110
Energy at 298.15K	-169.781071
HF Energy	-169.777110
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3698	91.61
2	A'	3251	3136	3.43
3	A'	3111	3000	6.29
4	A'	1722	1661	7.79
5	A'	1440	1389	21.72
6	A'	1355	1307	77.35
7	A'	1172	1131	14.82
8	A'	953	919	126.40
9	A'	535	516	6.59
10	A"	975	940	36.45
11	A"	798	770	8.27
12	A"	458	441	124.43

Atom	x (Å)	y (Å)
C1	1.139	-0.037
N2	0.000	0.532
O3	-1.034	-0.394
H4	1.259	-1.126
H5	2.007	0.621
H6	-1.825	0.158

	C1	N2	O3	H4	H5	H6
C1		1.2729	2.2018	1.0956	1.0896	2.9699
N2	1.2729		1.3885	2.0817	2.0091	1.8630
O3	2.2018	1.3885		2.4064	3.2062	0.9645
H4	1.0956	2.0817	2.4064		1.9006	3.3399
H5	1.0896	2.0091	3.2062	1.9006		3.8599
H6	2.9699	1.8630	0.9645	3.3399	3.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.576	N2	C1	H4	122.843
N2	C1	H5	116.298	N2	O3	H6	103.218
H4	C1	H5	120.859

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.678
2	N	-0.033
3	O	-0.405
4	H	-0.147
5	H	-0.228
6	H	0.135

	x	y	z	Total
	0.244	-0.171	0.000	0.298
CHELPG
AIM
ESP

	x	y	z
x	6.007	-0.091	0.000
y	-0.091	3.842	0.000
z	0.000	0.000	2.952

<r²>	40.736
(<r²>)^1/2	6.382

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)