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	hartrees
Energy at 0K	-189.501687
Energy at 298.15K	-189.504523
Nuclear repulsion energy	72.839042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2971	2951	38.43
2	A₁	1488	1479	2.24
3	A₁	1272	1264	41.60
4	A₁	801	796	1.84
5	A₂	983	977	0.00
6	B₁	3060	3040	27.24
7	B₁	1135	1128	5.76
8	B₂	1207	1199	3.93
9	B₂	891	885	24.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.936	0.000	1.312
H3	-0.936	0.000	1.312
O4	0.000	0.754	-0.440
O5	0.000	-0.754	-0.440

	C1	H2	H3	O4	O5
C1		1.0987	1.0987	1.3973	1.3973
H2	1.0987		1.8711	2.1247	2.1247
H3	1.0987	1.8711		2.1247	2.1247
O4	1.3973	2.1247	2.1247		1.5086
O5	1.3973	2.1247	2.1247	1.5086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.327	C1	O5	O4	57.327
H2	C1	H3	116.763	H2	C1	O4	116.187
H2	C1	O5	116.187	H3	C1	O4	116.187
H3	C1	O5	116.187	O4	C1	O5	65.345

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/aug-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	0.004
2	H	0.273
3	H	0.273
4	O	-0.275
5	O	-0.275

	x	y	z	Total
	0.000	0.000	2.387	2.387
CHELPG
AIM
ESP

<r²>	31.244
(<r²>)^1/2	5.590

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)