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	hartrees
Energy at 0K	-169.706755
Energy at 298.15K	-169.710689
HF Energy	-169.533707
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3869	96.84
2	A'	3259	3259	4.80
3	A'	3125	3125	5.86
4	A'	1698	1698	3.01
5	A'	1461	1461	17.36
6	A'	1361	1361	84.86
7	A'	1190	1190	11.48
8	A'	935	935	114.77
9	A'	537	537	5.99
10	A"	971	971	35.77
11	A"	806	806	6.22
12	A"	429	429	138.41

Atom	x (Å)	y (Å)
C1	1.139	-0.033
N2	0.000	0.537
O3	-1.034	-0.403
H4	1.252	-1.114
H5	2.003	0.618
H6	-1.817	0.153

	C1	N2	O3	H4	H5	H6
C1		1.2733	2.2039	1.0878	1.0818	2.9617
N2	1.2733		1.3973	2.0727	2.0047	1.8573
O3	2.2039	1.3973		2.3943	3.2039	0.9605
H4	1.0878	2.0727	2.3943		1.8882	3.3208
H5	1.0818	2.0047	3.2039	1.8882		3.8483
H6	2.9617	1.8573	0.9605	3.3208	3.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.140	N2	C1	H4	122.573
N2	C1	H5	116.449	N2	O3	H6	102.355
H4	C1	H5	120.978

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B2PLYP/6-311G**

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	-0.072
2	N	-0.098
3	O	-0.316
4	H	0.104
5	H	0.123
6	H	0.259

	x	y	z	Total
	0.195	-0.015	0.000	0.195
CHELPG
AIM
ESP

	x	y	z
x	5.299	-0.184	0.000
y	-0.184	3.003	0.000
z	0.000	0.000	1.795

<r²>	40.617
(<r²>)^1/2	6.373

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)