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	hartrees
Energy at 0K	-189.613002
Energy at 298.15K	-189.615890
Nuclear repulsion energy	74.034370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2955	38.40
2	A₁	1573	1501	6.76
3	A₁	1362	1300	49.59
4	A₁	854	815	1.85
5	A₂	1041	994	0.00
6	B₁	3197	3051	43.02
7	B₁	1205	1150	10.30
8	B₂	1258	1201	2.23
9	B₂	945	902	26.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.727
H2	0.928	0.000	1.297
H3	-0.928	0.000	1.297
O4	0.000	0.738	-0.435
O5	0.000	-0.738	-0.435

	C1	H2	H3	O4	O5
C1		1.0891	1.0891	1.3766	1.3766
H2	1.0891		1.8562	2.0989	2.0989
H3	1.0891	1.8562		2.0989	2.0989
O4	1.3766	2.0989	2.0989		1.4759
O5	1.3766	2.0989	2.0989	1.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.583	C1	O5	O4	57.583
H2	C1	H3	116.905	H2	C1	O4	116.211
H2	C1	O5	116.211	H3	C1	O4	116.211
H3	C1	O5	116.211	O4	C1	O5	64.834

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/6-311G*

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	-0.066
2	H	0.218
3	H	0.218
4	O	-0.184
5	O	-0.184

	x	y	z	Total
	0.000	0.000	2.591	2.591
CHELPG
AIM
ESP

<r²>	30.310
(<r²>)^1/2	5.505

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)