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	hartrees
Energy at 0K	-189.601512
Energy at 298.15K	-189.604319
Nuclear repulsion energy	72.284571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2956	2940	37.92
2	A₁	1506	1497	3.55
3	A₁	1245	1238	34.59
4	A₁	766	762	2.23
5	A₂	967	962	0.00
6	B₁	3043	3026	45.34
7	B₁	1145	1139	7.26
8	B₂	1209	1202	1.85
9	B₂	858	854	15.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.737
H2	0.933	0.000	1.321
H3	-0.933	0.000	1.321
O4	0.000	0.765	-0.441
O5	0.000	-0.765	-0.441

	C1	H2	H3	O4	O5
C1		1.1012	1.1012	1.4047	1.4047
H2	1.1012		1.8666	2.1361	2.1361
H3	1.1012	1.8666		2.1361	2.1361
O4	1.4047	2.1361	2.1361		1.5296
O5	1.4047	2.1361	2.1361	1.5296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.012	C1	O5	O4	57.012
H2	C1	H3	115.885	H2	C1	O4	116.436
H2	C1	O5	116.436	H3	C1	O4	116.436
H3	C1	O5	116.436	O4	C1	O5	65.977

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: BLYP/6-31G(2df,p)

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	0.020
2	H	0.113
3	H	0.113
4	O	-0.123
5	O	-0.123

	x	y	z	Total
	0.000	0.000	2.220	2.220
CHELPG
AIM
ESP

<r²>	31.242
(<r²>)^1/2	5.589

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)