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	hartrees
Energy at 0K	-189.434353
Energy at 298.15K	-189.437177
Nuclear repulsion energy	72.522409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2959	33.88
2	A₁	1498	1481	5.31
3	A₁	1277	1262	39.96
4	A₁	787	778	1.76
5	A₂	973	962	0.00
6	B₁	3089	3054	31.45
7	B₁	1140	1127	5.82
8	B₂	1200	1186	2.60
9	B₂	895	885	24.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
H2	0.938	0.000	1.315
H3	-0.938	0.000	1.315
O4	0.000	0.759	-0.441
O5	0.000	-0.759	-0.441

	C1	H2	H3	O4	O5
C1		1.1014	1.1014	1.4028	1.4028
H2	1.1014		1.8769	2.1311	2.1311
H3	1.1014	1.8769		2.1311	2.1311
O4	1.4028	2.1311	2.1311		1.5177
O5	1.4028	2.1311	2.1311	1.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.252	C1	O5	O4	57.252
H2	C1	H3	116.866	H2	C1	O4	116.123
H2	C1	O5	116.123	H3	C1	O4	116.123
H3	C1	O5	116.123	O4	C1	O5	65.496

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/6-31+G**

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	0.055
2	H	0.161
3	H	0.161
4	O	-0.189
5	O	-0.189

	x	y	z	Total
	0.000	0.000	2.618	2.618
CHELPG
AIM
ESP

<r²>	31.457
(<r²>)^1/2	5.609

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)