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	hartrees
Energy at 0K	-189.544868
Energy at 298.15K	-189.547645
Nuclear repulsion energy	70.490219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3013	11.29
2	A₁	1568	1508	0.73
3	A₁	1197	1152	21.30
4	A₁	737	709	0.96
5	A₂	999	961	0.00
6	B₁	3244	3121	30.06
7	B₁	1158	1114	6.33
8	B₂	1242	1195	7.57
9	B₂	784	754	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.757
H2	0.927	0.000	1.324
H3	-0.927	0.000	1.324
O4	0.000	0.794	-0.449
O5	0.000	-0.794	-0.449

	C1	H2	H3	O4	O5
C1		1.0862	1.0862	1.4443	1.4443
H2	1.0862		1.8533	2.1524	2.1524
H3	1.0862	1.8533		2.1524	2.1524
O4	1.4443	2.1524	2.1524		1.5886
O5	1.4443	2.1524	2.1524	1.5886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	56.637	C1	O5	O4	56.637
H2	C1	H3	117.110	H2	C1	O4	115.830
H2	C1	O5	115.830	H3	C1	O4	115.830
H3	C1	O5	115.830	O4	C1	O5	66.727

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYP/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	0.225
2	H	0.179
3	H	0.179
4	O	-0.292
5	O	-0.292

	x	y	z	Total
	0.000	0.000	3.082	3.082
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)