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	hartrees
Energy at 0K	-188.635518
Energy at 298.15K	-188.638471
Nuclear repulsion energy	75.060140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	2969	39.04
2	A₁	1664	1515	7.49
3	A₁	1462	1331	69.58
4	A₁	937	853	2.03
5	A₂	1138	1036	0.00
6	B₁	3365	3064	23.52
7	B₁	1266	1152	11.92
8	B₂	1388	1264	4.23
9	B₂	971	884	35.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.722
H2	0.923	0.000	1.290
H3	-0.923	0.000	1.290
O4	0.000	0.722	-0.432
O5	0.000	-0.722	-0.432

	C1	H2	H3	O4	O5
C1		1.0833	1.0833	1.3615	1.3615
H2	1.0833		1.8461	2.0825	2.0825
H3	1.0833	1.8461		2.0825	2.0825
O4	1.3615	2.0825	2.0825		1.4431
O5	1.3615	2.0825	2.0825	1.4431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.996	C1	O5	O4	57.996
H2	C1	H3	116.875	H2	C1	O4	116.351
H2	C1	O5	116.351	H3	C1	O4	116.351
H3	C1	O5	116.351	O4	C1	O5	64.008

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/aug-cc-pVDZ

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	1.272
2	H	-0.146
3	H	-0.146
4	O	-0.490
5	O	-0.490

	x	y	z	Total
	0.000	0.000	2.836	2.836
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)