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	hartrees
Energy at 0K	-188.505089
Energy at 298.15K	-188.507914
HF Energy	-188.505089
Nuclear repulsion energy	70.789475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2984	9.01
2	A₁	1593	1509	0.97
3	A₁	1230	1166	9.83
4	A₁	847	802	2.51
5	A₂	996	944	0.00
6	B₁	3254	3084	28.79
7	B₁	1163	1102	4.57
8	B₂	1232	1167	12.48
9	B₂	809	767	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.749
H2	0.918	0.000	1.330
H3	-0.918	0.000	1.330
O4	0.000	0.766	-0.447
O5	0.000	-0.766	-0.447

	C1	H2	H3	O4	O5
C1		1.0866	1.0866	1.4207	1.4207
H2	1.0866		1.8364	2.1423	2.1423
H3	1.0866	1.8364		2.1423	2.1423
O4	1.4207	2.1423	2.1423		1.5323
O5	1.4207	2.1423	2.1423	1.5323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.365	C1	O5	O4	57.365
H2	C1	H3	115.344	H2	C1	O4	116.765
H2	C1	O5	116.765	H3	C1	O4	116.765
H3	C1	O5	116.765	O4	C1	O5	65.270

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: wB97X-D/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	0.086
2	H	0.242
3	H	0.242
4	O	-0.285
5	O	-0.285

	x	y	z	Total
	0.000	0.000	2.929	2.929
CHELPG
AIM
ESP

<r²>	32.070
(<r²>)^1/2	5.663

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)