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	hartrees
Energy at 0K	-189.588379
Energy at 298.15K	-189.591216
HF Energy	-189.588379
Nuclear repulsion energy	72.927445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2980	2938	46.94
2	A₁	1515	1493	4.09
3	A₁	1268	1251	44.25
4	A₁	791	780	2.02
5	A₂	990	976	0.00
6	B₁	3069	3026	46.28
7	B₁	1154	1138	7.07
8	B₂	1223	1206	2.63
9	B₂	885	872	21.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.733
H2	0.930	0.000	1.312
H3	-0.930	0.000	1.312
O4	0.000	0.755	-0.439
O5	0.000	-0.755	-0.439

	C1	H2	H3	O4	O5
C1		1.0952	1.0952	1.3942	1.3942
H2	1.0952		1.8600	2.1211	2.1211
H3	1.0952	1.8600		2.1211	2.1211
O4	1.3942	2.1211	2.1211		1.5103
O5	1.3942	2.1211	2.1211	1.5103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.204	C1	O5	O4	57.204
H2	C1	H3	116.235	H2	C1	O4	116.359
H2	C1	O5	116.359	H3	C1	O4	116.359
H3	C1	O5	116.359	O4	C1	O5	65.591

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B97D3/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	0.171
2	H	0.064
3	H	0.064
4	O	-0.149
5	O	-0.149

	x	y	z	Total
	0.000	0.000	2.373	2.373
CHELPG
AIM
ESP

<r²>	30.945
(<r²>)^1/2	5.563

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)