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	hartrees
Energy at 0K	-189.669054
Energy at 298.15K	-189.671912
Nuclear repulsion energy	73.313127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2952	34.83
2	A₁	1550	1498	3.92
3	A₁	1312	1269	47.60
4	A₁	807	781	1.60
5	A₂	1024	990	0.00
6	B₁	3148	3044	38.94
7	B₁	1182	1142	10.29
8	B₂	1251	1210	2.80
9	B₂	895	865	22.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.731
H2	0.927	0.000	1.304
H3	-0.927	0.000	1.304
O4	0.000	0.750	-0.437
O5	0.000	-0.750	-0.437

	C1	H2	H3	O4	O5
C1		1.0903	1.0903	1.3880	1.3880
H2	1.0903		1.8548	2.1105	2.1105
H3	1.0903	1.8548		2.1105	2.1105
O4	1.3880	2.1105	2.1105		1.4999
O5	1.3880	2.1105	2.1105	1.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.295	C1	O5	O4	57.295
H2	C1	H3	116.553	H2	C1	O4	116.261
H2	C1	O5	116.261	H3	C1	O4	116.261
H3	C1	O5	116.261	O4	C1	O5	65.411

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/6-311G**

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	0.150
2	H	0.118
3	H	0.118
4	O	-0.192
5	O	-0.192

	x	y	z	Total
	0.000	0.000	2.606	2.606
CHELPG
AIM
ESP

<r²>	30.757
(<r²>)^1/2	5.546

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)