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	hartrees
Energy at 0K	-189.630725
Energy at 298.15K	-189.633623
HF Energy	-189.630725
Nuclear repulsion energy	74.129738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2956	34.43
2	A₁	1553	1488	3.85
3	A₁	1356	1300	47.36
4	A₁	873	836	1.97
5	A₂	1041	997	0.00
6	B₁	3180	3048	22.25
7	B₁	1181	1132	7.48
8	B₂	1267	1215	3.70
9	B₂	947	907	26.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.726
H2	0.924	0.000	1.299
H3	-0.924	0.000	1.299
O4	0.000	0.732	-0.435
O5	0.000	-0.732	-0.435

	C1	H2	H3	O4	O5
C1		1.0866	1.0866	1.3724	1.3724
H2	1.0866		1.8474	2.0959	2.0959
H3	1.0866	1.8474		2.0959	2.0959
O4	1.3724	2.0959	2.0959		1.4637
O5	1.3724	2.0959	2.0959	1.4637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.773	C1	O5	O4	57.773
H2	C1	H3	116.442	H2	C1	O4	116.456
H2	C1	O5	116.456	H3	C1	O4	116.456
H3	C1	O5	116.456	O4	C1	O5	64.453

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.141
2	H	0.367
3	H	0.367
4	O	-0.297
5	O	-0.297

	x	y	z	Total
	0.000	0.000	2.501	2.501
CHELPG
AIM
ESP

<r²>	30.378
(<r²>)^1/2	5.512

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)