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	hartrees
Energy at 0K	-189.564017
Energy at 298.15K	-189.566906
HF Energy	-189.564017
Nuclear repulsion energy	73.773878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2957	30.33
2	A₁	1567	1493	7.51
3	A₁	1365	1300	44.85
4	A₁	856	816	2.12
5	A₂	1037	988	0.00
6	B₁	3208	3056	26.09
7	B₁	1191	1134	7.94
8	B₂	1269	1209	2.48
9	B₂	932	888	27.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.928	0.000	1.305
H3	-0.928	0.000	1.305
O4	0.000	0.734	-0.437
O5	0.000	-0.734	-0.437

	C1	H2	H3	O4	O5
C1		1.0920	1.0920	1.3786	1.3786
H2	1.0920		1.8560	2.1062	2.1062
H3	1.0920	1.8560		2.1062	2.1062
O4	1.3786	2.1062	2.1062		1.4683
O5	1.3786	2.1062	2.1062	1.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.822	C1	O5	O4	57.822
H2	C1	H3	116.389	H2	C1	O4	116.493
H2	C1	O5	116.493	H3	C1	O4	116.493
H3	C1	O5	116.493	O4	C1	O5	64.357

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: wB97X-D/cc-pVDZ

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	0.114
2	H	0.156
3	H	0.156
4	O	-0.213
5	O	-0.213

	x	y	z	Total
	0.000	0.000	2.808	2.808
CHELPG
AIM
ESP

<r²>	30.617
(<r²>)^1/2	5.533

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)