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	hartrees
Energy at 0K	-188.493437
Energy at 298.15K	-188.496241
Nuclear repulsion energy	70.495234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2993	11.18
2	A₁	1583	1518	1.36
3	A₁	1212	1163	9.04
4	A₁	827	793	2.35
5	A₂	976	936	0.00
6	B₁	3225	3094	34.12
7	B₁	1152	1105	4.09
8	B₂	1209	1160	11.64
9	B₂	792	760	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
H2	0.927	0.000	1.338
H3	-0.927	0.000	1.338
O4	0.000	0.783	-0.456
O5	0.000	-0.783	-0.456

	C1	H2	H3	O4	O5
C1		1.0864	1.0864	1.4552	1.4552
H2	1.0864		1.8535	2.1654	2.1654
H3	1.0864	1.8535		2.1654	2.1654
O4	1.4552	2.1654	2.1654		1.5655
O5	1.4552	2.1654	2.1654	1.5655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.460	C1	O5	O4	57.460
H2	C1	H3	117.079	H2	C1	O4	116.102
H2	C1	O5	116.102	H3	C1	O4	116.102
H3	C1	O5	116.102	O4	C1	O5	65.081

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/3-21G*

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	0.075
2	H	0.239
3	H	0.239
4	O	-0.276
5	O	-0.276

	x	y	z	Total
	0.000	0.000	2.833	2.833
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)