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	hartrees
Energy at 0K	-189.496314
Energy at 298.15K	-189.499150
Nuclear repulsion energy	72.852410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2948	40.57
2	A₁	1491	1481	3.42
3	A₁	1274	1265	39.45
4	A₁	804	798	2.09
5	A₂	976	969	0.00
6	B₁	3058	3037	38.09
7	B₁	1138	1130	6.33
8	B₂	1199	1191	3.37
9	B₂	893	887	20.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.735
H2	0.935	0.000	1.313
H3	-0.935	0.000	1.313
O4	0.000	0.754	-0.440
O5	0.000	-0.754	-0.440

	C1	H2	H3	O4	O5
C1		1.0988	1.0988	1.3966	1.3966
H2	1.0988		1.8693	2.1250	2.1250
H3	1.0988	1.8693		2.1250	2.1250
O4	1.3966	2.1250	2.1250		1.5088
O5	1.3966	2.1250	2.1250	1.5088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.305	C1	O5	O4	57.305
H2	C1	H3	116.559	H2	C1	O4	116.262
H2	C1	O5	116.262	H3	C1	O4	116.262
H3	C1	O5	116.262	O4	C1	O5	65.391

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/cc-pVTZ

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	0.143
2	H	0.070
3	H	0.070
4	O	-0.142
5	O	-0.142

	x	y	z	Total
	0.000	0.000	2.334	2.334
CHELPG
AIM
ESP

<r²>	31.063
(<r²>)^1/2	5.573

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)