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	hartrees
Energy at 0K	-169.844921
Energy at 298.15K	-169.848865
HF Energy	-169.844921
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3695	90.68
2	A'	3238	3142	3.18
3	A'	3100	3008	5.87
4	A'	1709	1659	6.57
5	A'	1442	1399	17.24
6	A'	1349	1309	79.83
7	A'	1171	1136	12.50
8	A'	921	893	127.54
9	A'	536	520	6.73
10	A"	981	952	35.19
11	A"	793	770	7.51
12	A"	446	433	125.32

Atom	x (Å)	y (Å)
C1	1.142	-0.028
N2	0.000	0.537
O3	-1.036	-0.406
H4	1.264	-1.117
H5	2.008	0.632
H6	-1.833	0.141

	C1	N2	O3	H4	H5	H6
C1		1.2740	2.2104	1.0954	1.0895	2.9792
N2	1.2740		1.4012	2.0818	2.0107	1.8752
O3	2.2104	1.4012		2.4079	3.2167	0.9660
H4	1.0954	2.0818	2.4079		1.9003	3.3426
H5	1.0895	2.0107	3.2167	1.9003		3.8725
H6	2.9792	1.8752	0.9660	3.3426	3.8725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.350	N2	C1	H4	122.772
N2	C1	H5	116.370	N2	O3	H6	103.236
H4	C1	H5	120.858

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B3LYPultrafine/aug-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	0.882
2	N	-0.022
3	O	-0.359
4	H	-0.257
5	H	-0.343
6	H	0.100

	x	y	z	Total
	0.326	-0.157	0.000	0.362
CHELPG
AIM
ESP

	x	y	z
x	6.108	-0.064	0.000
y	-0.064	3.911	0.000
z	0.000	0.000	2.992

<r²>	41.091
(<r²>)^1/2	6.410

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)