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	hartrees
Energy at 0K	-189.692859
Energy at 298.15K	-189.695725
Nuclear repulsion energy	73.386044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2952	37.24
2	A₁	1548	1496	3.44
3	A₁	1310	1267	45.51
4	A₁	823	796	1.98
5	A₂	1026	992	0.00
6	B₁	3147	3042	32.22
7	B₁	1180	1141	7.89
8	B₂	1259	1217	3.46
9	B₂	896	866	22.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.731
H2	0.926	0.000	1.303
H3	-0.926	0.000	1.303
O4	0.000	0.749	-0.437
O5	0.000	-0.749	-0.437

	C1	H2	H3	O4	O5
C1		1.0884	1.0884	1.3871	1.3871
H2	1.0884		1.8513	2.1084	2.1084
H3	1.0884	1.8513		2.1084	2.1084
O4	1.3871	2.1084	2.1084		1.4978
O5	1.3871	2.1084	2.1084	1.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.323	C1	O5	O4	57.323
H2	C1	H3	116.536	H2	C1	O4	116.277
H2	C1	O5	116.277	H3	C1	O4	116.277
H3	C1	O5	116.277	O4	C1	O5	65.355

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/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	0.179
2	H	0.076
3	H	0.076
4	O	-0.166
5	O	-0.166

	x	y	z	Total
	0.000	0.000	2.515	2.515
CHELPG
AIM
ESP

<r²>	30.746
(<r²>)^1/2	5.545

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)