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	hartrees
Energy at 0K	-168.781823
Energy at 298.15K	-168.785804
HF Energy	-168.781823
Nuclear repulsion energy	69.295703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3412	40.39
2	A'	3290	3117	2.70
3	A'	3163	2996	0.09
4	A'	1703	1613	1.48
5	A'	1487	1408	7.45
6	A'	1354	1282	90.55
7	A'	1204	1140	7.36
8	A'	939	889	66.64
9	A'	516	489	10.11
10	A"	1057	1001	56.32
11	A"	829	785	0.97
12	A"	485	459	179.75

Atom	x (Å)	y (Å)
C1	1.148	0.010
N2	0.000	0.572
O3	-1.038	-0.466
H4	1.272	-1.068
H5	2.017	0.655
H6	-1.868	0.079

	C1	N2	O3	H4	H5	H6
C1		1.2780	2.2372	1.0852	1.0822	3.0165
N2	1.2780		1.4680	2.0754	2.0182	1.9319
O3	2.2372	1.4680		2.3872	3.2540	0.9925
H4	1.0852	2.0754	2.3872		1.8776	3.3426
H5	1.0822	2.0182	3.2540	1.8776		3.9270
H6	3.0165	1.9319	0.9925	3.3426	3.9270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	108.923	N2	C1	H4	122.645
N2	C1	H5	117.298	N2	O3	H6	101.729
H4	C1	H5	120.058

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: M06-2X/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	-0.148
2	N	-0.213
3	O	-0.470
4	H	0.221
5	H	0.227
6	H	0.383

	x	y	z	Total
	0.323	0.061	0.000	0.329
CHELPG
AIM
ESP

	x	y	z
x	5.055	-0.048	0.000
y	-0.048	2.485	0.000
z	0.000	0.000	0.943

<r²>	41.516
(<r²>)^1/2	6.443

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)