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	hartrees
Energy at 0K	-188.536405
Energy at 298.15K	-188.539139
Nuclear repulsion energy	69.263864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2987	17.80
2	A₁	1552	1543	2.77
3	A₁	1136	1129	7.43
4	A₁	757	752	2.20
5	A₂	916	911	0.00
6	B₁	3097	3080	51.14
7	B₁	1116	1110	2.93
8	B₂	1162	1156	7.65
9	B₂	737	733	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
H2	0.932	0.000	1.357
H3	-0.932	0.000	1.357
O4	0.000	0.802	-0.462
O5	0.000	-0.802	-0.462

	C1	H2	H3	O4	O5
C1		1.0957	1.0957	1.4787	1.4787
H2	1.0957		1.8631	2.1955	2.1955
H3	1.0957	1.8631		2.1955	2.1955
O4	1.4787	2.1955	2.1955		1.6038
O5	1.4787	2.1955	2.1955	1.6038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.160	C1	O5	O4	57.160
H2	C1	H3	116.470	H2	C1	O4	116.251
H2	C1	O5	116.251	H3	C1	O4	116.251
H3	C1	O5	116.251	O4	C1	O5	65.681

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: BLYP/3-21G

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	0.086
2	H	0.202
3	H	0.202
4	O	-0.245
5	O	-0.245

	x	y	z	Total
	0.000	0.000	2.545	2.545
CHELPG
AIM
ESP

<r²>	33.054
(<r²>)^1/2	5.749

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)