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	hartrees
Energy at 0K	-188.652305
Energy at 298.15K	-188.655270
Nuclear repulsion energy	75.542727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	2967	41.01
2	A₁	1706	1543	15.50
3	A₁	1492	1349	74.23
4	A₁	964	872	1.87
5	A₂	1161	1050	0.00
6	B₁	3382	3059	43.32
7	B₁	1301	1176	16.36
8	B₂	1397	1264	1.32
9	B₂	995	900	36.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.719
H2	0.917	0.000	1.283
H3	-0.917	0.000	1.283
O4	0.000	0.716	-0.430
O5	0.000	-0.716	-0.430

	C1	H2	H3	O4	O5
C1		1.0769	1.0769	1.3534	1.3534
H2	1.0769		1.8341	2.0707	2.0707
H3	1.0769	1.8341		2.0707	2.0707
O4	1.3534	2.0707	2.0707		1.4324
O5	1.3534	2.0707	2.0707	1.4324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	58.048	C1	O5	O4	58.048
H2	C1	H3	116.765	H2	C1	O4	116.412
H2	C1	O5	116.412	H3	C1	O4	116.412
H3	C1	O5	116.412	O4	C1	O5	63.904

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/6-311G*

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	0.031
2	H	0.212
3	H	0.212
4	O	-0.228
5	O	-0.228

	x	y	z	Total
	0.000	0.000	2.927	2.927
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)