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	hartrees
Energy at 0K	-169.756706
Energy at 298.15K	-169.760650
HF Energy	-169.756706
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3712	105.13
2	A'	3282	3140	3.57
3	A'	3147	3011	5.08
4	A'	1753	1677	7.44
5	A'	1454	1390	14.49
6	A'	1360	1301	93.09
7	A'	1188	1136	14.00
8	A'	972	930	129.69
9	A'	533	510	6.35
10	A"	984	941	41.78
11	A"	805	770	7.41
12	A"	441	422	153.72

Atom	x (Å)	y (Å)
C1	1.135	-0.036
N2	0.000	0.531
O3	-1.029	-0.394
H4	1.250	-1.118
H5	1.999	0.615
H6	-1.822	0.151

	C1	N2	O3	H4	H5	H6
C1		1.2684	2.1935	1.0883	1.0824	2.9630
N2	1.2684		1.3841	2.0696	2.0012	1.8616
O3	2.1935	1.3841		2.3920	3.1925	0.9624
H4	1.0883	2.0696	2.3920		1.8880	3.3247
H5	1.0824	2.0012	3.1925	1.8880		3.8499
H6	2.9630	1.8616	0.9624	3.3247	3.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.501	N2	C1	H4	122.657
N2	C1	H5	116.479	N2	O3	H6	103.540
H4	C1	H5	120.864

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B1B95/6-31+G**

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	-0.224
2	N	-0.139
3	O	-0.330
4	H	0.159
5	H	0.166
6	H	0.368

	x	y	z	Total
	0.219	-0.084	0.000	0.235
CHELPG
AIM
ESP

	x	y	z
x	5.567	-0.145	0.000
y	-0.145	3.432	0.000
z	0.000	0.000	2.443

<r²>	40.488
(<r²>)^1/2	6.363

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)