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	hartrees
Energy at 0K	-169.755416
Energy at 298.15K	-169.759376
HF Energy	-169.755416
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3875	3711	86.92
2	A'	3269	3131	4.93
3	A'	3136	3003	5.18
4	A'	1755	1681	3.60
5	A'	1458	1397	21.35
6	A'	1373	1315	78.88
7	A'	1193	1143	18.80
8	A'	989	948	111.14
9	A'	530	508	6.47
10	A"	978	937	28.85
11	A"	815	780	6.54
12	A"	451	432	120.26

Atom	x (Å)	y (Å)
C1	1.132	-0.039
N2	0.000	0.526
O3	-1.029	-0.388
H4	1.250	-1.120
H5	1.999	0.608
H6	-1.811	0.167

	C1	N2	O3	H4	H5	H6
C1		1.2654	2.1886	1.0874	1.0817	2.9499
N2	1.2654		1.3763	2.0674	2.0004	1.8460
O3	2.1886	1.3763		2.3938	3.1871	0.9591
H4	1.0874	2.0674	2.3938		1.8832	3.3207
H5	1.0817	2.0004	3.1871	1.8832		3.8349
H6	2.9499	1.8460	0.9591	3.3207	3.8349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.822	N2	C1	H4	122.796
N2	C1	H5	116.712	N2	O3	H6	102.993
H4	C1	H5	120.492

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.182
2	N	-0.010
3	O	-0.410
4	H	0.134
5	H	0.145
6	H	0.323

	x	y	z	Total
	0.056	-0.096	0.000	0.111
CHELPG
AIM
ESP

	x	y	z
x	5.227	-0.126	0.000
y	-0.126	3.012	0.000
z	0.000	0.000	1.873

<r²>	39.929
(<r²>)^1/2	6.319

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)