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	hartrees
Energy at 0K	-188.564582
Energy at 298.15K	-188.567374
Nuclear repulsion energy	70.259824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3003	11.47
2	A₁	1588	1533	1.68
3	A₁	1196	1154	8.83
4	A₁	810	781	2.14
5	A₂	971	937	0.00
6	B₁	3214	3101	35.71
7	B₁	1151	1110	4.49
8	B₂	1209	1167	9.74
9	B₂	768	741	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
H2	0.925	0.000	1.341
H3	-0.925	0.000	1.341
O4	0.000	0.787	-0.457
O5	0.000	-0.787	-0.457

	C1	H2	H3	O4	O5
C1		1.0860	1.0860	1.4596	1.4596
H2	1.0860		1.8507	2.1696	2.1696
H3	1.0860	1.8507		2.1696	2.1696
O4	1.4596	2.1696	2.1696		1.5740
O5	1.4596	2.1696	2.1696	1.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.372	C1	O5	O4	57.372
H2	C1	H3	116.884	H2	C1	O4	116.153
H2	C1	O5	116.153	H3	C1	O4	116.153
H3	C1	O5	116.153	O4	C1	O5	65.255

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/3-21G

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	0.107
2	H	0.218
3	H	0.218
4	O	-0.272
5	O	-0.272

	x	y	z	Total
	0.000	0.000	2.779	2.779
CHELPG
AIM
ESP

<r²>	32.417
(<r²>)^1/2	5.694

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)