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	hartrees
Energy at 0K	-189.537390
Energy at 298.15K	-189.540294
HF Energy	-189.537390
Nuclear repulsion energy	73.944235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2967	22.87
2	A₁	1586	1502	9.75
3	A₁	1386	1313	39.51
4	A₁	908	860	2.67
5	A₂	1044	989	0.00
6	B₁	3230	3059	33.00
7	B₁	1197	1133	10.43
8	B₂	1267	1200	2.06
9	B₂	969	918	21.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.732
H2	0.928	0.000	1.303
H3	-0.928	0.000	1.303
O4	0.000	0.736	-0.437
O5	0.000	-0.736	-0.437

	C1	H2	H3	O4	O5
C1		1.0900	1.0900	1.3816	1.3816
H2	1.0900		1.8567	2.1055	2.1055
H3	1.0900	1.8567		2.1055	2.1055
O4	1.3816	2.1055	2.1055		1.4711
O5	1.3816	2.1055	2.1055	1.4711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.832	C1	O5	O4	57.832
H2	C1	H3	116.792	H2	C1	O4	116.334
H2	C1	O5	116.334	H3	C1	O4	116.334
H3	C1	O5	116.334	O4	C1	O5	64.336

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: M06-2X/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	0.169
2	H	0.180
3	H	0.180
4	O	-0.265
5	O	-0.265

	x	y	z	Total
	0.000	0.000	2.630	2.630
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)