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	hartrees
Energy at 0K	-189.568119
Energy at 298.15K	-189.571007
Nuclear repulsion energy	73.751266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2947	29.79
2	A₁	1576	1499	7.72
3	A₁	1365	1299	39.87
4	A₁	861	820	2.41
5	A₂	1026	976	0.00
6	B₁	3196	3041	37.99
7	B₁	1196	1138	8.46
8	B₂	1257	1196	2.12
9	B₂	953	907	20.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.926	0.000	1.306
H3	-0.926	0.000	1.306
O4	0.000	0.741	-0.437
O5	0.000	-0.741	-0.437

	C1	H2	H3	O4	O5
C1		1.0910	1.0910	1.3819	1.3819
H2	1.0910		1.8526	2.1083	2.1083
H3	1.0910	1.8526		2.1083	2.1083
O4	1.3819	2.1083	2.1083		1.4821
O5	1.3819	2.1083	2.1083	1.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.572	C1	O5	O4	57.572
H2	C1	H3	116.211	H2	C1	O4	116.485
H2	C1	O5	116.485	H3	C1	O4	116.485
H3	C1	O5	116.485	O4	C1	O5	64.856

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/6-31G**

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	0.246
2	H	0.144
3	H	0.144
4	O	-0.267
5	O	-0.267

	x	y	z	Total
	0.000	0.000	2.566	2.566
CHELPG
AIM
ESP

<r²>	30.395
(<r²>)^1/2	5.513

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)