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	hartrees
Energy at 0K	-188.679179
Energy at 298.15K	-188.682147
Nuclear repulsion energy	75.601149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	2942	40.37
2	A₁	1692	1537	9.01
3	A₁	1482	1347	70.45
4	A₁	969	880	2.37
5	A₂	1154	1048	0.00
6	B₁	3333	3028	25.32
7	B₁	1287	1169	12.25
8	B₂	1405	1277	3.60
9	B₂	992	901	37.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.718
H2	0.916	0.000	1.285
H3	-0.916	0.000	1.285
O4	0.000	0.715	-0.430
O5	0.000	-0.715	-0.430

	C1	H2	H3	O4	O5
C1		1.0772	1.0772	1.3522	1.3522
H2	1.0772		1.8316	2.0713	2.0713
H3	1.0772	1.8316		2.0713	2.0713
O4	1.3522	2.0713	2.0713		1.4307
O5	1.3522	2.0713	2.0713	1.4307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	58.058	C1	O5	O4	58.058
H2	C1	H3	116.453	H2	C1	O4	116.541
H2	C1	O5	116.541	H3	C1	O4	116.541
H3	C1	O5	116.541	O4	C1	O5	63.883

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/6-311+G(3df,2p)

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	0.686
2	H	0.136
3	H	0.136
4	O	-0.480
5	O	-0.480

	x	y	z	Total
	0.000	0.000	2.822	2.822
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)