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	hartrees
Energy at 0K	-189.628520
Energy at 298.15K	-189.631418
HF Energy	-189.628520
Nuclear repulsion energy	74.156382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2941	34.77
2	A₁	1560	1491	4.99
3	A₁	1364	1304	46.47
4	A₁	877	838	2.28
5	A₂	1042	996	0.00
6	B₁	3174	3034	28.88
7	B₁	1189	1137	8.23
8	B₂	1273	1217	3.10
9	B₂	935	894	25.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.727
H2	0.925	0.000	1.302
H3	-0.925	0.000	1.302
O4	0.000	0.731	-0.435
O5	0.000	-0.731	-0.435

	C1	H2	H3	O4	O5
C1		1.0891	1.0891	1.3729	1.3729
H2	1.0891		1.8502	2.0993	2.0993
H3	1.0891	1.8502		2.0993	2.0993
O4	1.3729	2.0993	2.0993		1.4618
O5	1.3729	2.0993	2.0993	1.4618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.834	C1	O5	O4	57.834
H2	C1	H3	116.300	H2	C1	O4	116.532
H2	C1	O5	116.532	H3	C1	O4	116.532
H3	C1	O5	116.532	O4	C1	O5	64.332

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: wB97X-D/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	0.204
2	H	0.059
3	H	0.059
4	O	-0.161
5	O	-0.161

	x	y	z	Total
	0.000	0.000	2.508	2.508
CHELPG
AIM
ESP

<r²>	30.239
(<r²>)^1/2	5.499

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)