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	hartrees
Energy at 0K	-189.556641
Energy at 298.15K	-189.559523
Nuclear repulsion energy	73.730869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2943	30.11
2	A₁	1578	1498	8.88
3	A₁	1362	1293	38.74
4	A₁	861	817	2.44
5	A₂	1022	970	0.00
6	B₁	3197	3035	41.41
7	B₁	1194	1134	8.68
8	B₂	1250	1186	1.74
9	B₂	956	907	19.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.927	0.000	1.305
H3	-0.927	0.000	1.305
O4	0.000	0.742	-0.437
O5	0.000	-0.742	-0.437

	C1	H2	H3	O4	O5
C1		1.0911	1.0911	1.3817	1.3817
H2	1.0911		1.8539	2.1075	2.1075
H3	1.0911	1.8539		2.1075	2.1075
O4	1.3817	2.1075	2.1075		1.4838
O5	1.3817	2.1075	2.1075	1.4838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.524	C1	O5	O4	57.524
H2	C1	H3	116.326	H2	C1	O4	116.424
H2	C1	O5	116.424	H3	C1	O4	116.424
H3	C1	O5	116.424	O4	C1	O5	64.953

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/6-31G*

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	0.162
2	H	0.174
3	H	0.174
4	O	-0.255
5	O	-0.255

	x	y	z	Total
	0.000	0.000	2.530	2.530
CHELPG
AIM
ESP

<r²>	30.403
(<r²>)^1/2	5.514

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)