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	hartrees
Energy at 0K	-189.622521
Energy at 298.15K	-189.625404
HF Energy	-189.622521
Nuclear repulsion energy	73.768109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3061	2955	35.32
2	A₁	1543	1489	2.85
3	A₁	1334	1288	46.48
4	A₁	849	820	1.96
5	A₂	1031	995	0.00
6	B₁	3156	3046	22.88
7	B₁	1176	1135	7.03
8	B₂	1259	1216	3.91
9	B₂	926	894	26.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
H2	0.926	0.000	1.303
H3	-0.926	0.000	1.303
O4	0.000	0.735	-0.436
O5	0.000	-0.735	-0.436

	C1	H2	H3	O4	O5
C1		1.0903	1.0903	1.3763	1.3763
H2	1.0903		1.8522	2.1029	2.1029
H3	1.0903	1.8522		2.1029	2.1029
O4	1.3763	2.1029	2.1029		1.4701
O5	1.3763	2.1029	2.1029	1.4701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.717	C1	O5	O4	57.717
H2	C1	H3	116.294	H2	C1	O4	116.498
H2	C1	O5	116.498	H3	C1	O4	116.498
H3	C1	O5	116.498	O4	C1	O5	64.565

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/aug-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	0.086
2	H	0.277
3	H	0.277
4	O	-0.320
5	O	-0.320

	x	y	z	Total
	0.000	0.000	2.489	2.489
CHELPG
AIM
ESP

<r²>	30.584
(<r²>)^1/2	5.530

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)