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	hartrees
Energy at 0K	-169.898533
Energy at 298.15K	-169.902472
HF Energy	-169.898533
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3697	91.48
2	A'	3219	3118	3.84
3	A'	3093	2996	6.68
4	A'	1714	1660	4.92
5	A'	1455	1410	15.12
6	A'	1354	1311	82.40
7	A'	1183	1147	12.35
8	A'	921	892	125.39
9	A'	538	521	6.77
10	A"	986	955	32.96
11	A"	802	777	6.92
12	A"	438	424	124.69

Atom	x (Å)	y (Å)
C1	1.138	-0.021
N2	0.000	0.532
O3	-1.033	-0.409
H4	1.269	-1.099
H5	1.995	0.637
H6	-1.825	0.137

	C1	N2	O3	H4	H5	H6
C1		1.2645	2.2051	1.0865	1.0806	2.9664
N2	1.2645		1.3972	2.0666	1.9976	1.8670
O3	2.2051	1.3972		2.4036	3.2035	0.9615
H4	1.0865	2.0666	2.4036		1.8817	3.3318
H5	1.0806	1.9976	3.2035	1.8817		3.8522
H6	2.9664	1.8670	0.9615	3.3318	3.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.779	N2	C1	H4	122.873
N2	C1	H5	116.604	N2	O3	H6	103.094
H4	C1	H5	120.524

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYP/cc-pVQZ

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	-0.040
2	N	-0.095
3	O	-0.291
4	H	0.060
5	H	0.113
6	H	0.253

	x	y	z	Total
	0.266	-0.123	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	5.792	-0.087	0.000
y	-0.087	3.589	0.000
z	0.000	0.000	2.579

<r²>	40.708
(<r²>)^1/2	6.380

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)