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	hartrees
Energy at 0K	-189.505990
Energy at 298.15K	-189.508822
HF Energy	-189.505990
Nuclear repulsion energy	72.875383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2969	2933	40.38
2	A₁	1493	1475	3.33
3	A₁	1274	1258	40.66
4	A₁	797	788	1.97
5	A₂	979	967	0.00
6	B₁	3060	3023	34.82
7	B₁	1139	1126	6.33
8	B₂	1205	1191	3.10
9	B₂	894	883	22.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.731
H2	0.932	0.000	1.313
H3	-0.932	0.000	1.313
O4	0.000	0.743	-0.438
O5	0.000	-0.743	-0.438

	C1	H2	H3	O4	O5
C1		1.0988	1.0988	1.3856	1.3856
H2	1.0988		1.8645	2.1184	2.1184
H3	1.0988	1.8645		2.1184	2.1184
O4	1.3856	2.1184	2.1184		1.4852
O5	1.3856	2.1184	2.1184	1.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.591	C1	O5	O4	57.591
H2	C1	H3	116.085	H2	C1	O4	116.542
H2	C1	O5	116.542	H3	C1	O4	116.542
H3	C1	O5	116.542	O4	C1	O5	64.818

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/Def2TZVPP

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	0.142
2	H	0.099
3	H	0.099
4	O	-0.170
5	O	-0.170

	x	y	z	Total
	0.000	0.000	2.367	2.367
CHELPG
AIM
ESP

<r²>	31.131
(<r²>)^1/2	5.580

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)