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	hartrees
Energy at 0K	-169.633287
Energy at 298.15K	-169.637181
HF Energy	-169.633287
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3629	77.22
2	A'	3170	3151	4.54
3	A'	3022	3005	7.47
4	A'	1648	1639	7.42
5	A'	1381	1373	23.85
6	A'	1303	1296	70.03
7	A'	1127	1120	15.07
8	A'	914	908	118.34
9	A'	513	510	5.32
10	A"	895	890	28.99
11	A"	774	770	12.48
12	A"	459	456	109.05

Atom	x (Å)	y (Å)
C1	1.146	-0.046
N2	0.000	0.539
O3	-1.043	-0.395
H4	1.267	-1.146
H5	2.025	0.616
H6	-1.827	0.190

	C1	N2	O3	H4	H5	H6
C1		1.2866	2.2166	1.1069	1.0997	2.9830
N2	1.2866		1.3996	2.1083	2.0263	1.8605
O3	2.2166	1.3996		2.4292	3.2297	0.9784
H4	1.1069	2.1083	2.4292		1.9175	3.3708
H5	1.0997	2.0263	3.2297	1.9175		3.8758
H6	2.9830	1.8605	0.9784	3.3708	3.8758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.142	N2	C1	H4	123.303
N2	C1	H5	116.018	N2	O3	H6	101.484
H4	C1	H5	120.679

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: PBEPBE/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	0.027
2	N	-0.104
3	O	-0.159
4	H	0.025
5	H	0.046
6	H	0.165

	x	y	z	Total
	-0.144	-0.002	0.000	0.144
CHELPG
AIM
ESP

	x	y	z
x	5.505	-0.179	0.000
y	-0.179	3.064	0.000
z	0.000	0.000	1.615

<r²>	40.949
(<r²>)^1/2	6.399

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)