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	hartrees
Energy at 0K	-168.648332
Energy at 298.15K	-168.652160
HF Energy	-168.535566
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3498	22.95
2	A'	3270	3270	6.53
3	A'	3160	3160	1.20
4	A'	1636	1636	2.51
5	A'	1485	1485	5.02
6	A'	1326	1326	82.80
7	A'	1188	1188	6.50
8	A'	867	867	64.95
9	A'	500	500	8.98
10	A"	1007	1007	53.63
11	A"	798	798	1.83
12	A"	369	369	160.31

Atom	x (Å)	y (Å)
C1	1.156	0.014
N2	0.000	0.580
O3	-1.047	-0.478
H4	1.290	-1.062
H5	2.022	0.661
H6	-1.869	0.082

	C1	N2	O3	H4	H5	H6
C1		1.2865	2.2568	1.0843	1.0814	3.0252
N2	1.2865		1.4880	2.0876	2.0234	1.9340
O3	2.2568	1.4880		2.4088	3.2734	0.9944
H4	1.0843	2.0876	2.4088		1.8723	3.3595
H5	1.0814	2.0234	3.2734	1.8723		3.9335
H6	3.0252	1.9340	0.9944	3.3595	3.9335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.643	N2	C1	H4	123.190
N2	C1	H5	117.147	N2	O3	H6	100.457
H4	C1	H5	119.662

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B2PLYP/3-21G

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	-0.140
2	N	-0.204
3	O	-0.448
4	H	0.208
5	H	0.214
6	H	0.369

	x	y	z	Total
	0.293	0.083	0.000	0.304
CHELPG
AIM
ESP

	x	y	z
x	5.130	-0.010	0.000
y	-0.010	2.528	0.000
z	0.000	0.000	0.942

<r²>	42.021
(<r²>)^1/2	6.482

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)