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	hartrees
Energy at 0K	-189.604513
Energy at 298.15K	-189.607398
Nuclear repulsion energy	73.982641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2956	38.55
2	A₁	1564	1499	7.11
3	A₁	1355	1299	48.51
4	A₁	853	818	1.79
5	A₂	1034	991	0.00
6	B₁	3185	3053	43.58
7	B₁	1197	1147	10.18
8	B₂	1248	1197	2.25
9	B₂	945	906	25.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.727
H2	0.928	0.000	1.297
H3	-0.928	0.000	1.297
O4	0.000	0.739	-0.435
O5	0.000	-0.739	-0.435

	C1	H2	H3	O4	O5
C1		1.0888	1.0888	1.3773	1.3773
H2	1.0888		1.8561	2.0990	2.0990
H3	1.0888	1.8561		2.0990	2.0990
O4	1.3773	2.0990	2.0990		1.4781
O5	1.3773	2.0990	2.0990	1.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.548	C1	O5	O4	57.548
H2	C1	H3	116.944	H2	C1	O4	116.184
H2	C1	O5	116.184	H3	C1	O4	116.184
H3	C1	O5	116.184	O4	C1	O5	64.905

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/6-311G*

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	-0.071
2	H	0.215
3	H	0.215
4	O	-0.179
5	O	-0.179

	x	y	z	Total
	0.000	0.000	2.570	2.570
CHELPG
AIM
ESP

<r²>	30.334
(<r²>)^1/2	5.508

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)