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	hartrees
Energy at 0K	-187.094611
Energy at 298.15K	-187.097428
Nuclear repulsion energy	70.951166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	2913	0.91
2	A₁	1636	1460	0.16
3	A₁	1401	1250	0.69
4	A₁	1066	951	0.19
5	A₂	992	886	0.00
6	B₁	3416	3048	4.80
7	B₁	1136	1014	6.73
8	B₂	1197	1069	8.50
9	B₂	963	859	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
H2	0.939	0.000	1.392
H3	-0.939	0.000	1.392
O4	0.000	0.745	-0.472
O5	0.000	-0.745	-0.472

	C1	H2	H3	O4	O5
C1		1.1127	1.1127	1.4687	1.4687
H2	1.1127		1.8773	2.2153	2.2153
H3	1.1127	1.8773		2.2153	2.2153
O4	1.4687	2.2153	2.2153		1.4900
O5	1.4687	2.2153	2.2153	1.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	59.519	C1	O5	O4	59.519
H2	C1	H3	115.038	H2	C1	O4	117.568
H2	C1	O5	117.568	H3	C1	O4	117.568
H3	C1	O5	117.568	O4	C1	O5	60.962

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/STO-3G

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	-0.002
2	H	0.095
3	H	0.095
4	O	-0.094
5	O	-0.094

	x	y	z	Total
	0.000	0.000	1.630	1.630
CHELPG
AIM
ESP

<r²>	31.289
(<r²>)^1/2	5.594

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)