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	hartrees
Energy at 0K	-189.554028
Energy at 298.15K	-189.556900
Nuclear repulsion energy	73.452927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2962	30.85
2	A₁	1552	1490	6.34
3	A₁	1339	1286	44.15
4	A₁	835	802	1.87
5	A₂	1023	982	0.00
6	B₁	3187	3060	27.10
7	B₁	1180	1133	7.24
8	B₂	1253	1203	2.61
9	B₂	930	893	26.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.733
H2	0.930	0.000	1.304
H3	-0.930	0.000	1.304
O4	0.000	0.745	-0.438
O5	0.000	-0.745	-0.438

	C1	H2	H3	O4	O5
C1		1.0920	1.0920	1.3875	1.3875
H2	1.0920		1.8608	2.1109	2.1109
H3	1.0920	1.8608		2.1109	2.1109
O4	1.3875	2.1109	2.1109		1.4908
O5	1.3875	2.1109	2.1109	1.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.504	C1	O5	O4	57.504
H2	C1	H3	116.859	H2	C1	O4	116.205
H2	C1	O5	116.205	H3	C1	O4	116.205
H3	C1	O5	116.205	O4	C1	O5	64.992

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/6-31+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	0.093
2	H	0.158
3	H	0.158
4	O	-0.204
5	O	-0.204

	x	y	z	Total
	0.000	0.000	2.739	2.739
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)