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	hartrees
Energy at 0K	-188.502463
Energy at 298.15K	-188.505277
Nuclear repulsion energy	70.651562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2999	9.58
2	A₁	1584	1515	1.25
3	A₁	1218	1166	9.07
4	A₁	837	800	2.32
5	A₂	978	935	0.00
6	B₁	3243	3102	31.56
7	B₁	1152	1102	4.33
8	B₂	1211	1158	11.91
9	B₂	797	763	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
H2	0.925	0.000	1.334
H3	-0.925	0.000	1.334
O4	0.000	0.780	-0.455
O5	0.000	-0.780	-0.455

	C1	H2	H3	O4	O5
C1		1.0840	1.0840	1.4526	1.4526
H2	1.0840		1.8507	2.1607	2.1607
H3	1.0840	1.8507		2.1607	2.1607
O4	1.4526	2.1607	2.1607		1.5608
O5	1.4526	2.1607	2.1607	1.5608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.503	C1	O5	O4	57.503
H2	C1	H3	117.225	H2	C1	O4	116.058
H2	C1	O5	116.058	H3	C1	O4	116.058
H3	C1	O5	116.058	O4	C1	O5	64.993

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/3-21G

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	0.082
2	H	0.236
3	H	0.236
4	O	-0.277
5	O	-0.277

	x	y	z	Total
	0.000	0.000	2.836	2.836
CHELPG
AIM
ESP

<r²>	32.152
(<r²>)^1/2	5.670

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)