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	hartrees
Energy at 0K	-169.836639
Energy at 298.15K	-169.840597
HF Energy	-169.836639
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3710	97.40
2	A'	3249	3113	2.88
3	A'	3119	2989	6.01
4	A'	1740	1668	6.92
5	A'	1456	1395	18.41
6	A'	1364	1307	79.73
7	A'	1187	1138	14.78
8	A'	963	923	127.86
9	A'	539	516	6.66
10	A"	988	947	34.87
11	A"	810	776	6.78
12	A"	438	420	125.89

Atom	x (Å)	y (Å)
C1	1.133	-0.030
N2	0.000	0.526
O3	-1.029	-0.396
H4	1.259	-1.110
H5	1.992	0.626
H6	-1.816	0.152

	C1	N2	O3	H4	H5	H6
C1		1.2623	2.1931	1.0868	1.0807	2.9551
N2	1.2623		1.3822	2.0642	1.9947	1.8546
O3	2.1931	1.3822		2.3967	3.1895	0.9591
H4	1.0868	2.0642	2.3967		1.8837	3.3239
H5	1.0807	1.9947	3.1895	1.8837		3.8380
H6	2.9551	1.8546	0.9591	3.3239	3.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.975	N2	C1	H4	122.801
N2	C1	H5	116.496	N2	O3	H6	103.287
H4	C1	H5	120.703

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.427
2	N	-0.213
3	O	-0.245
4	H	0.374
5	H	0.365
6	H	0.146

	x	y	z	Total
	0.249	-0.160	0.000	0.296
CHELPG
AIM
ESP

	x	y	z
x	5.924	-0.070	0.000
y	-0.070	3.830	0.000
z	0.000	0.000	2.980

<r²>	40.388
(<r²>)^1/2	6.355

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)