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	hartrees
Energy at 0K	-169.758990
Energy at 298.15K	-169.762947
HF Energy	-169.758990
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3696	83.66
2	A'	3245	3120	4.90
3	A'	3114	2994	6.03
4	A'	1732	1665	3.81
5	A'	1455	1399	22.29
6	A'	1367	1315	78.34
7	A'	1188	1142	17.32
8	A'	975	938	112.19
9	A'	533	512	6.65
10	A"	968	931	30.20
11	A"	810	778	7.40
12	A"	454	436	118.60

Atom	x (Å)	y (Å)
C1	1.136	-0.039
N2	0.000	0.527
O3	-1.033	-0.390
H4	1.262	-1.122
H5	2.004	0.612
H6	-1.815	0.171

	C1	N2	O3	H4	H5	H6
C1		1.2697	2.1979	1.0906	1.0846	2.9592
N2	1.2697		1.3817	2.0769	2.0055	1.8501
O3	2.1979	1.3817		2.4092	3.1981	0.9621
H4	1.0906	2.0769	2.4092		1.8866	3.3378
H5	1.0846	2.0055	3.1981	1.8866		3.8445
H6	2.9592	1.8501	0.9621	3.3378	3.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.917	N2	C1	H4	123.097
N2	C1	H5	116.606	N2	O3	H6	102.784
H4	C1	H5	120.297

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.213
2	N	-0.011
3	O	-0.408
4	H	0.146
5	H	0.158
6	H	0.327

	x	y	z	Total
	0.052	-0.105	0.000	0.117
CHELPG
AIM
ESP

	x	y	z
x	5.291	-0.127	0.000
y	-0.127	3.040	0.000
z	0.000	0.000	1.888

<r²>	40.167
(<r²>)^1/2	6.338

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)