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	hartrees
Energy at 0K	-189.618446
Energy at 298.15K	-189.621330
Nuclear repulsion energy	73.786317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2941	36.42
2	A₁	1544	1485	4.02
3	A₁	1336	1285	45.40
4	A₁	853	821	2.12
5	A₂	1027	988	0.00
6	B₁	3154	3033	30.62
7	B₁	1178	1133	7.66
8	B₂	1255	1206	3.37
9	B₂	928	893	24.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.927	0.000	1.302
H3	-0.927	0.000	1.302
O4	0.000	0.741	-0.436
O5	0.000	-0.741	-0.436

	C1	H2	H3	O4	O5
C1		1.0899	1.0899	1.3814	1.3814
H2	1.0899		1.8544	2.1052	2.1052
H3	1.0899	1.8544		2.1052	2.1052
O4	1.3814	2.1052	2.1052		1.4817
O5	1.3814	2.1052	2.1052	1.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.568	C1	O5	O4	57.568
H2	C1	H3	116.591	H2	C1	O4	116.332
H2	C1	O5	116.332	H3	C1	O4	116.332
H3	C1	O5	116.332	O4	C1	O5	64.864

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/cc-pVTZ

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	0.178
2	H	0.067
3	H	0.067
4	O	-0.156
5	O	-0.156

	x	y	z	Total
	0.000	0.000	2.470	2.470
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)