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	hartrees
Energy at 0K	-189.565488
Energy at 298.15K	-189.568373
Nuclear repulsion energy	73.760241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2954	30.04
2	A₁	1587	1505	8.40
3	A₁	1367	1296	39.61
4	A₁	861	816	2.42
5	A₂	1030	977	0.00
6	B₁	3212	3046	40.67
7	B₁	1203	1141	8.65
8	B₂	1259	1194	1.97
9	B₂	954	905	20.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.927	0.000	1.305
H3	-0.927	0.000	1.305
O4	0.000	0.741	-0.437
O5	0.000	-0.741	-0.437

	C1	H2	H3	O4	O5
C1		1.0909	1.0909	1.3815	1.3815
H2	1.0909		1.8536	2.1072	2.1072
H3	1.0909	1.8536		2.1072	2.1072
O4	1.3815	2.1072	2.1072		1.4825
O5	1.3815	2.1072	2.1072	1.4825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.549	C1	O5	O4	57.549
H2	C1	H3	116.323	H2	C1	O4	116.433
H2	C1	O5	116.433	H3	C1	O4	116.433
H3	C1	O5	116.433	O4	C1	O5	64.902

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/6-31G*

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	0.147
2	H	0.184
3	H	0.184
4	O	-0.257
5	O	-0.257

	x	y	z	Total
	0.000	0.000	2.566	2.566
CHELPG
AIM
ESP

<r²>	30.391
(<r²>)^1/2	5.513

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)