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	hartrees
Energy at 0K	-189.702004
Energy at 298.15K	-189.704865
HF Energy	-189.702004
Nuclear repulsion energy	73.407797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2942	37.13
2	A₁	1549	1491	3.50
3	A₁	1310	1261	47.04
4	A₁	817	786	1.91
5	A₂	1028	990	0.00
6	B₁	3150	3032	29.51
7	B₁	1181	1137	7.85
8	B₂	1263	1216	3.16
9	B₂	897	863	24.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
H2	0.924	0.000	1.304
H3	-0.924	0.000	1.304
O4	0.000	0.740	-0.436
O5	0.000	-0.740	-0.436

	C1	H2	H3	O4	O5
C1		1.0892	1.0892	1.3790	1.3790
H2	1.0892		1.8486	2.1045	2.1045
H3	1.0892	1.8486		2.1045	2.1045
O4	1.3790	2.1045	2.1045		1.4797
O5	1.3790	2.1045	2.1045	1.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.551	C1	O5	O4	57.551
H2	C1	H3	116.118	H2	C1	O4	116.516
H2	C1	O5	116.516	H3	C1	O4	116.516
H3	C1	O5	116.516	O4	C1	O5	64.897

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/Def2TZVPP

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	0.190
2	H	0.111
3	H	0.111
4	O	-0.206
5	O	-0.206

	x	y	z	Total
	0.000	0.000	2.544	2.544
CHELPG
AIM
ESP

<r²>	30.812
(<r²>)^1/2	5.551

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)