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	hartrees
Energy at 0K	-189.591161
Energy at 298.15K	-189.594037
Nuclear repulsion energy	73.772227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2958	39.40
2	A₁	1563	1505	6.14
3	A₁	1343	1293	48.68
4	A₁	837	805	1.83
5	A₂	1031	993	0.00
6	B₁	3172	3054	44.28
7	B₁	1197	1152	9.90
8	B₂	1249	1202	2.35
9	B₂	932	897	25.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
H2	0.929	0.000	1.300
H3	-0.929	0.000	1.300
O4	0.000	0.742	-0.436
O5	0.000	-0.742	-0.436

	C1	H2	H3	O4	O5
C1		1.0909	1.0909	1.3805	1.3805
H2	1.0909		1.8589	2.1037	2.1037
H3	1.0909	1.8589		2.1037	2.1037
O4	1.3805	2.1037	2.1037		1.4843
O5	1.3805	2.1037	2.1037	1.4843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.479	C1	O5	O4	57.479
H2	C1	H3	116.854	H2	C1	O4	116.198
H2	C1	O5	116.198	H3	C1	O4	116.198
H3	C1	O5	116.198	O4	C1	O5	65.042

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/6-311G*

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	-0.065
2	H	0.217
3	H	0.217
4	O	-0.184
5	O	-0.184

	x	y	z	Total
	0.000	0.000	2.584	2.584
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)