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	hartrees
Energy at 0K	-188.464281
Energy at 298.15K	-188.467035
HF Energy	-188.464281
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	2981	19.29
2	A₁	1558	1532	2.81
3	A₁	1150	1131	8.87
4	A₁	769	756	2.60
5	A₂	931	916	0.00
6	B₁	3133	3079	53.15
7	B₁	1127	1108	3.18
8	B₂	1174	1154	8.66
9	B₂	759	746	5.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
H2	0.930	0.000	1.348
H3	-0.930	0.000	1.348
O4	0.000	0.796	-0.459
O5	0.000	-0.796	-0.459

	C1	H2	H3	O4	O5
C1		1.0924	1.0924	1.4698	1.4698
H2	1.0924		1.8608	2.1836	2.1836
H3	1.0924	1.8608		2.1836	2.1836
O4	1.4698	2.1836	2.1836		1.5929
O5	1.4698	2.1836	2.1836	1.5929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.189	C1	O5	O4	57.189
H2	C1	H3	116.785	H2	C1	O4	116.135
H2	C1	O5	116.135	H3	C1	O4	116.135
H3	C1	O5	116.135	O4	C1	O5	65.622

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B97D3/3-21G

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	0.082
2	H	0.223
3	H	0.223
4	O	-0.264
5	O	-0.264

	x	y	z	Total
	0.000	0.000	2.691	2.691
CHELPG
AIM
ESP

<r²>	32.756
(<r²>)^1/2	5.723

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)