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	hartrees
Energy at 0K	-189.586305
Energy at 298.15K	-189.589104
HF Energy	-189.586305
Nuclear repulsion energy	71.958303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2950	37.65
2	A₁	1536	1523	6.54
3	A₁	1251	1241	34.96
4	A₁	759	753	2.44
5	A₂	967	959	0.00
6	B₁	3056	3031	56.86
7	B₁	1157	1147	7.38
8	B₂	1208	1198	1.21
9	B₂	863	856	16.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.734
H2	0.932	0.000	1.322
H3	-0.932	0.000	1.322
O4	0.000	0.753	-0.441
O5	0.000	-0.753	-0.441

	C1	H2	H3	O4	O5
C1		1.1023	1.1023	1.3955	1.3955
H2	1.1023		1.8648	2.1318	2.1318
H3	1.1023	1.8648		2.1318	2.1318
O4	1.3955	2.1318	2.1318		1.5057
O5	1.3955	2.1318	2.1318	1.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.351	C1	O5	O4	57.351
H2	C1	H3	115.527	H2	C1	O4	116.688
H2	C1	O5	116.688	H3	C1	O4	116.688
H3	C1	O5	116.688	O4	C1	O5	65.298

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: BLYP/6-31G*

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	0.188
2	H	0.146
3	H	0.146
4	O	-0.239
5	O	-0.239

	x	y	z	Total
	0.000	0.000	2.383	2.383
CHELPG
AIM
ESP

<r²>	31.473
(<r²>)^1/2	5.610

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)