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	hartrees
Energy at 0K	-189.593176
Energy at 298.15K	-189.596012
HF Energy	-189.593176
Nuclear repulsion energy	72.901251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2941	44.88
2	A₁	1511	1488	2.77
3	A₁	1265	1246	45.83
4	A₁	788	776	1.77
5	A₂	996	981	0.00
6	B₁	3076	3029	34.43
7	B₁	1152	1134	6.33
8	B₂	1228	1209	3.24
9	B₂	882	868	24.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.734
H2	0.931	0.000	1.310
H3	-0.931	0.000	1.310
O4	0.000	0.755	-0.439
O5	0.000	-0.755	-0.439

	C1	H2	H3	O4	O5
C1		1.0946	1.0946	1.3953	1.3953
H2	1.0946		1.8619	2.1203	2.1203
H3	1.0946	1.8619		2.1203	2.1203
O4	1.3953	2.1203	2.1203		1.5106
O5	1.3953	2.1203	2.1203	1.5106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.227	C1	O5	O4	57.227
H2	C1	H3	116.538	H2	C1	O4	116.245
H2	C1	O5	116.245	H3	C1	O4	116.245
H3	C1	O5	116.245	O4	C1	O5	65.546

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.182
2	H	0.210
3	H	0.210
4	O	-0.301
5	O	-0.301

	x	y	z	Total
	0.000	0.000	2.419	2.419
CHELPG
AIM
ESP

<r²>	31.116
(<r²>)^1/2	5.578

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)