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	hartrees
Energy at 0K	-189.469139
Energy at 298.15K	-189.471965
Nuclear repulsion energy	72.813783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2945	44.06
2	A₁	1512	1496	5.30
3	A₁	1279	1265	42.38
4	A₁	783	775	1.86
5	A₂	979	968	0.00
6	B₁	3069	3037	54.05
7	B₁	1157	1145	8.35
8	B₂	1195	1182	2.43
9	B₂	896	887	21.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.734
H2	0.937	0.000	1.311
H3	-0.937	0.000	1.311
O4	0.000	0.757	-0.439
O5	0.000	-0.757	-0.439

	C1	H2	H3	O4	O5
C1		1.1003	1.1003	1.3954	1.3954
H2	1.1003		1.8732	2.1241	2.1241
H3	1.1003	1.8732		2.1241	2.1241
O4	1.3954	2.1241	2.1241		1.5131
O5	1.3954	2.1241	2.1241	1.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.168	C1	O5	O4	57.168
H2	C1	H3	116.694	H2	C1	O4	116.165
H2	C1	O5	116.165	H3	C1	O4	116.165
H3	C1	O5	116.165	O4	C1	O5	65.664

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/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	-0.085
2	H	0.210
3	H	0.210
4	O	-0.168
5	O	-0.168

	x	y	z	Total
	0.000	0.000	2.425	2.425
CHELPG
AIM
ESP

<r²>	31.063
(<r²>)^1/2	5.573

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)