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	hartrees
Energy at 0K	-186.908831
Energy at 298.15K	-186.911612
Nuclear repulsion energy	70.486720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	2897	0.03
2	A₁	1601	1463	0.55
3	A₁	1364	1247	0.90
4	A₁	1026	937	0.63
5	A₂	947	865	0.00
6	B₁	3313	3026	10.23
7	B₁	1110	1014	4.98
8	B₂	1157	1057	8.09
9	B₂	946	865	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
H2	0.943	0.000	1.401
H3	-0.943	0.000	1.401
O4	0.000	0.753	-0.473
O5	0.000	-0.753	-0.473

	C1	H2	H3	O4	O5
C1		1.1206	1.1206	1.4750	1.4750
H2	1.1206		1.8850	2.2293	2.2293
H3	1.1206	1.8850		2.2293	2.2293
O4	1.4750	2.2293	2.2293		1.5050
O5	1.4750	2.2293	2.2293	1.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	59.326	C1	O5	O4	59.326
H2	C1	H3	114.500	H2	C1	O4	117.729
H2	C1	O5	117.729	H3	C1	O4	117.729
H3	C1	O5	117.729	O4	C1	O5	61.349

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/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	-0.024
2	H	0.095
3	H	0.095
4	O	-0.083
5	O	-0.083

	x	y	z	Total
	0.000	0.000	1.503	1.503
CHELPG
AIM
ESP

<r²>	31.549
(<r²>)^1/2	5.617

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)