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	hartrees
Energy at 0K	-169.637867
Energy at 298.15K	-169.641780
HF Energy	-169.480296
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3581	69.93
2	A'	3294	3127	6.11
3	A'	3169	3008	4.26
4	A'	1719	1632	1.40
5	A'	1486	1411	15.01
6	A'	1378	1308	86.85
7	A'	1204	1143	11.30
8	A'	933	886	106.75
9	A'	533	506	6.70
10	A"	969	920	35.17
11	A"	807	766	5.70
12	A"	427	405	142.22

Atom	x (Å)	y (Å)
C1	1.140	-0.032
N2	0.000	0.543
O3	-1.035	-0.408
H4	1.258	-1.114
H5	2.009	0.615
H6	-1.828	0.152

	C1	N2	O3	H4	H5	H6
C1		1.2772	2.2078	1.0883	1.0830	2.9737
N2	1.2772		1.4053	2.0803	2.0103	1.8690
O3	2.2078	1.4053		2.3993	3.2113	0.9699
H4	1.0883	2.0803	2.3993		1.8850	3.3349
H5	1.0830	2.0103	3.2113	1.8850		3.8645
H6	2.9737	1.8690	0.9699	3.3349	3.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.684	N2	C1	H4	122.948
N2	C1	H5	116.568	N2	O3	H6	102.231
H4	C1	H5	120.484

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: B2PLYP/6-31G*

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	-0.147
2	N	-0.103
3	O	-0.522
4	H	0.167
5	H	0.176
6	H	0.429

	x	y	z	Total
	0.190	-0.013	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	5.126	-0.135	0.000
y	-0.135	2.829	0.000
z	0.000	0.000	1.429

<r²>	40.652
(<r²>)^1/2	6.376

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)