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	hartrees
Energy at 0K	-189.632454
Energy at 298.15K	-189.635351
HF Energy	-189.632454
Nuclear repulsion energy	74.143544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2945	34.46
2	A₁	1558	1491	3.75
3	A₁	1362	1303	47.63
4	A₁	875	837	2.08
5	A₂	1045	1000	0.00
6	B₁	3175	3037	22.03
7	B₁	1187	1135	7.51
8	B₂	1276	1221	3.68
9	B₂	932	892	28.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.727
H2	0.925	0.000	1.301
H3	-0.925	0.000	1.301
O4	0.000	0.731	-0.435
O5	0.000	-0.731	-0.435

	C1	H2	H3	O4	O5
C1		1.0889	1.0889	1.3734	1.3734
H2	1.0889		1.8509	2.0991	2.0991
H3	1.0889	1.8509		2.0991	2.0991
O4	1.3734	2.0991	2.0991		1.4617
O5	1.3734	2.0991	2.0991	1.4617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.849	C1	O5	O4	57.849
H2	C1	H3	116.399	H2	C1	O4	116.497
H2	C1	O5	116.497	H3	C1	O4	116.497
H3	C1	O5	116.497	O4	C1	O5	64.302

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: wB97X-D/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	0.158
2	H	0.280
3	H	0.280
4	O	-0.359
5	O	-0.359

	x	y	z	Total
	0.000	0.000	2.519	2.519
CHELPG
AIM
ESP

<r²>	30.355
(<r²>)^1/2	5.510

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)