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	hartrees
Energy at 0K	-189.556635
Energy at 298.15K	-189.559510
Nuclear repulsion energy	73.568501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2955	31.34
2	A₁	1527	1474	8.14
3	A₁	1341	1295	44.07
4	A₁	842	812	2.23
5	A₂	1011	975	0.00
6	B₁	3163	3052	38.64
7	B₁	1169	1128	9.59
8	B₂	1239	1196	1.76
9	B₂	935	902	22.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.933	0.000	1.312
H3	-0.933	0.000	1.312
O4	0.000	0.743	-0.438
O5	0.000	-0.743	-0.438

	C1	H2	H3	O4	O5
C1		1.0999	1.0999	1.3837	1.3837
H2	1.0999		1.8665	2.1174	2.1174
H3	1.0999	1.8665		2.1174	2.1174
O4	1.3837	2.1174	2.1174		1.4854
O5	1.3837	2.1174	2.1174	1.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.537	C1	O5	O4	57.537
H2	C1	H3	116.105	H2	C1	O4	116.517
H2	C1	O5	116.517	H3	C1	O4	116.517
H3	C1	O5	116.517	O4	C1	O5	64.926

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/cc-pVDZ

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	0.236
2	H	0.057
3	H	0.057
4	O	-0.175
5	O	-0.175

	x	y	z	Total
	0.000	0.000	2.446	2.446
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)