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	hartrees
Energy at 0K	-189.647994
Energy at 298.15K	-189.650845
Nuclear repulsion energy	73.032781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2977	34.42
2	A₁	1523	1478	1.81
3	A₁	1303	1265	46.21
4	A₁	805	781	1.61
5	A₂	1014	984	0.00
6	B₁	3173	3079	22.45
7	B₁	1160	1126	6.76
8	B₂	1244	1207	4.61
9	B₂	887	860	24.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.735
H2	0.935	0.000	1.307
H3	-0.935	0.000	1.307
O4	0.000	0.752	-0.439
O5	0.000	-0.752	-0.439

	C1	H2	H3	O4	O5
C1		1.0960	1.0960	1.3943	1.3943
H2	1.0960		1.8703	2.1185	2.1185
H3	1.0960	1.8703		2.1185	2.1185
O4	1.3943	2.1185	2.1185		1.5034
O5	1.3943	2.1185	2.1185	1.5034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.377	C1	O5	O4	57.377
H2	C1	H3	117.123	H2	C1	O4	116.059
H2	C1	O5	116.059	H3	C1	O4	116.059
H3	C1	O5	116.059	O4	C1	O5	65.246

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/aug-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	1.357
2	H	-0.321
3	H	-0.321
4	O	-0.357
5	O	-0.357

	x	y	z	Total
	0.000	0.000	2.573	2.573
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)