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	hartrees
Energy at 0K	-189.423278
Energy at 298.15K	-189.426108
Nuclear repulsion energy	72.610035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2938	34.85
2	A₁	1517	1497	6.47
3	A₁	1290	1272	34.12
4	A₁	800	789	2.57
5	A₂	963	950	0.00
6	B₁	3068	3026	48.33
7	B₁	1150	1134	6.65
8	B₂	1194	1178	1.71
9	B₂	908	896	17.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.935	0.000	1.322
H3	-0.935	0.000	1.322
O4	0.000	0.758	-0.441
O5	0.000	-0.758	-0.441

	C1	H2	H3	O4	O5
C1		1.1029	1.1029	1.4000	1.4000
H2	1.1029		1.8692	2.1342	2.1342
H3	1.1029	1.8692		2.1342	2.1342
O4	1.4000	2.1342	2.1342		1.5155
O5	1.4000	2.1342	2.1342	1.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.230	C1	O5	O4	57.230
H2	C1	H3	115.862	H2	C1	O4	116.516
H2	C1	O5	116.516	H3	C1	O4	116.516
H3	C1	O5	116.516	O4	C1	O5	65.540

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/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	0.228
2	H	0.130
3	H	0.130
4	O	-0.244
5	O	-0.244

	x	y	z	Total
	0.000	0.000	2.355	2.355
CHELPG
AIM
ESP

<r²>	31.080
(<r²>)^1/2	5.575

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)