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	hartrees
Energy at 0K	-189.559192
Energy at 298.15K	-189.562076
Nuclear repulsion energy	73.722477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2944	29.99
2	A₁	1567	1496	8.17
3	A₁	1360	1299	38.94
4	A₁	862	823	2.42
5	A₂	1018	972	0.00
6	B₁	3183	3039	39.10
7	B₁	1187	1133	8.51
8	B₂	1248	1191	1.85
9	B₂	954	911	19.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.926	0.000	1.306
H3	-0.926	0.000	1.306
O4	0.000	0.742	-0.437
O5	0.000	-0.742	-0.437

	C1	H2	H3	O4	O5
C1		1.0911	1.0911	1.3822	1.3822
H2	1.0911		1.8527	2.1085	2.1085
H3	1.0911	1.8527		2.1085	2.1085
O4	1.3822	2.1085	2.1085		1.4833
O5	1.3822	2.1085	2.1085	1.4833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.551	C1	O5	O4	57.551
H2	C1	H3	116.215	H2	C1	O4	116.477
H2	C1	O5	116.477	H3	C1	O4	116.477
H3	C1	O5	116.477	O4	C1	O5	64.897

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/6-31G**

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	0.262
2	H	0.134
3	H	0.134
4	O	-0.265
5	O	-0.265

	x	y	z	Total
	0.000	0.000	2.530	2.530
CHELPG
AIM
ESP

<r²>	30.407
(<r²>)^1/2	5.514

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)