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	hartrees
Energy at 0K	-188.696059
Energy at 298.15K	-188.699024
Nuclear repulsion energy	75.536395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	2943	41.74
2	A₁	1692	1537	9.10
3	A₁	1476	1341	70.84
4	A₁	965	877	2.42
5	A₂	1153	1047	0.00
6	B₁	3334	3029	28.37
7	B₁	1287	1170	12.82
8	B₂	1405	1276	3.15
9	B₂	987	896	36.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.718
H2	0.915	0.000	1.285
H3	-0.915	0.000	1.285
O4	0.000	0.717	-0.430
O5	0.000	-0.717	-0.430

	C1	H2	H3	O4	O5
C1		1.0765	1.0765	1.3531	1.3531
H2	1.0765		1.8296	2.0718	2.0718
H3	1.0765	1.8296		2.0718	2.0718
O4	1.3531	2.0718	2.0718		1.4331
O5	1.3531	2.0718	2.0718	1.4331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	58.025	C1	O5	O4	58.025
H2	C1	H3	116.381	H2	C1	O4	116.559
H2	C1	O5	116.559	H3	C1	O4	116.559
H3	C1	O5	116.559	O4	C1	O5	63.951

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/cc-pVQZ

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	0.365
2	H	0.057
3	H	0.057
4	O	-0.239
5	O	-0.239

	x	y	z	Total
	0.000	0.000	2.783	2.783
CHELPG
AIM
ESP

<r²>	29.584
(<r²>)^1/2	5.439

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)