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	hartrees
Energy at 0K	-189.523403
Energy at 298.15K	-189.526225
HF Energy	-189.523403
Nuclear repulsion energy	72.561969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2951	41.18
2	A₁	1521	1495	6.36
3	A₁	1268	1247	44.84
4	A₁	771	758	1.70
5	A₂	987	970	0.00
6	B₁	3097	3044	40.28
7	B₁	1156	1136	6.49
8	B₂	1222	1201	1.90
9	B₂	884	869	24.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.736
H2	0.934	0.000	1.314
H3	-0.934	0.000	1.314
O4	0.000	0.760	-0.440
O5	0.000	-0.760	-0.440

	C1	H2	H3	O4	O5
C1		1.0977	1.0977	1.4008	1.4008
H2	1.0977		1.8672	2.1274	2.1274
H3	1.0977	1.8672		2.1274	2.1274
O4	1.4008	2.1274	2.1274		1.5208
O5	1.4008	2.1274	2.1274	1.5208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.124	C1	O5	O4	57.124
H2	C1	H3	116.534	H2	C1	O4	116.214
H2	C1	O5	116.214	H3	C1	O4	116.214
H3	C1	O5	116.214	O4	C1	O5	65.753

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B97D3/6-31+G**

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	0.100
2	H	0.149
3	H	0.149
4	O	-0.200
5	O	-0.200

	x	y	z	Total
	0.000	0.000	2.668	2.668
CHELPG
AIM
ESP

<r²>	31.353
(<r²>)^1/2	5.599

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)