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	hartrees
Energy at 0K	-188.548013
Energy at 298.15K	-188.550878
Nuclear repulsion energy	72.409742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3032	25.92
2	A₁	1671	1503	1.13
3	A₁	1344	1209	51.38
4	A₁	837	753	0.04
5	A₂	1129	1016	0.00
6	B₁	3488	3139	21.28
7	B₁	1248	1123	8.89
8	B₂	1366	1229	15.07
9	B₂	808	727	18.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.752
H2	0.916	0.000	1.306
H3	-0.916	0.000	1.306
O4	0.000	0.758	-0.445
O5	0.000	-0.758	-0.445

	C1	H2	H3	O4	O5
C1		1.0705	1.0705	1.4169	1.4169
H2	1.0705		1.8312	2.1170	2.1170
H3	1.0705	1.8312		2.1170	2.1170
O4	1.4169	2.1170	2.1170		1.5163
O5	1.4169	2.1170	2.1170	1.5163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.650	C1	O5	O4	57.650
H2	C1	H3	117.580	H2	C1	O4	115.961
H2	C1	O5	115.961	H3	C1	O4	115.961
H3	C1	O5	115.961	O4	C1	O5	64.699

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/LANL2DZ

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	0.210
3	H	0.210
4	O	-0.260
5	O	-0.260

	x	y	z	Total
	0.000	0.000	3.730	3.730
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)