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	hartrees
Energy at 0K	-189.548948
Energy at 298.15K	-189.544957
HF Energy	-189.631206
Nuclear repulsion energy	73.432807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2945	32.65
2	A₁	1550	1496	4.01
3	A₁	1320	1274	39.61
4	A₁	828	799	2.28
5	A₂	1017	981	0.00
6	B₁	3145	3035	35.68
7	B₁	1182	1141	8.46
8	B₂	1255	1211	2.24
9	B₂	909	877	18.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.927	0.000	1.309
H3	-0.927	0.000	1.309
O4	0.000	0.747	-0.437
O5	0.000	-0.747	-0.437

	C1	H2	H3	O4	O5
C1		1.0928	1.0928	1.3862	1.3862
H2	1.0928		1.8547	2.1134	2.1134
H3	1.0928	1.8547		2.1134	2.1134
O4	1.3862	2.1134	2.1134		1.4934
O5	1.3862	2.1134	2.1134	1.4934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.632	C1	O5	O4	57.632
H2	C1	H3	115.845	H2	C1	O4	116.651
H2	C1	O5	116.651	H3	C1	O4	116.651
H3	C1	O5	116.651	O4	C1	O5	64.735

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: G4

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	0.033
2	H	0.128
3	H	0.128
4	O	-0.145
5	O	-0.145

	x	y	z	Total
	0.000	0.000	2.354	2.354
CHELPG
AIM
ESP

<r²>	30.559
(<r²>)^1/2	5.528

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: G4

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)