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	hartrees
Energy at 0K	-38.677219
Energy at 298.15K	-38.680056
Nuclear repulsion energy	40.725996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2973	54.48
2	A₁	1544	1491	6.70
3	A₁	1301	1257	41.10
4	A₁	813	785	1.36
5	A₂	1000	965	0.00
6	B₁	3178	3069	53.70
7	B₁	1172	1132	7.11
8	B₂	1236	1194	5.80
9	B₂	880	850	20.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.741
H2	0.938	0.000	1.319
H3	-0.938	0.000	1.319
O4	0.000	0.757	-0.443
O5	0.000	-0.757	-0.443

	C1	H2	H3	O4	O5
C1		1.1015	1.1015	1.4054	1.4054
H2	1.1015		1.8761	2.1345	2.1345
H3	1.1015	1.8761		2.1345	2.1345
O4	1.4054	2.1345	2.1345		1.5147
O5	1.4054	2.1345	2.1345	1.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.393	C1	O5	O4	57.393
H2	C1	H3	116.762	H2	C1	O4	116.208
H2	C1	O5	116.208	H3	C1	O4	116.208
H3	C1	O5	116.208	O4	C1	O5	65.214

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/CEP-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	-0.181
2	H	0.204
3	H	0.204
4	O	-0.114
5	O	-0.114

	x	y	z	Total
	0.000	0.000	2.787	2.787
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)