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	hartrees
Energy at 0K	-189.665748
Energy at 298.15K	-189.668604
Nuclear repulsion energy	73.346174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2960	39.73
2	A₁	1562	1510	5.26
3	A₁	1315	1271	48.11
4	A₁	806	779	1.69
5	A₂	1028	994	0.00
6	B₁	3160	3053	46.22
7	B₁	1195	1155	10.22
8	B₂	1251	1209	2.52
9	B₂	899	868	23.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.928	0.000	1.302
H3	-0.928	0.000	1.302
O4	0.000	0.750	-0.436
O5	0.000	-0.750	-0.436

	C1	H2	H3	O4	O5
C1		1.0904	1.0904	1.3866	1.3866
H2	1.0904		1.8567	2.1084	2.1084
H3	1.0904	1.8567		2.1084	2.1084
O4	1.3866	2.1084	2.1084		1.5005
O5	1.3866	2.1084	2.1084	1.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.243	C1	O5	O4	57.243
H2	C1	H3	116.733	H2	C1	O4	116.173
H2	C1	O5	116.173	H3	C1	O4	116.173
H3	C1	O5	116.173	O4	C1	O5	65.513

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/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	-0.047
2	H	0.209
3	H	0.209
4	O	-0.186
5	O	-0.186

	x	y	z	Total
	0.000	0.000	2.604	2.604
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)