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	hartrees
Energy at 0K	-189.701428
Energy at 298.15K	-189.704300
HF Energy	-189.701428
Nuclear repulsion energy	73.300404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2953	37.98
2	A₁	1551	1502	3.79
3	A₁	1308	1267	44.95
4	A₁	836	809	1.82
5	A₂	1022	990	0.00
6	B₁	3144	3044	34.51
7	B₁	1176	1138	7.94
8	B₂	1254	1214	3.29
9	B₂	914	885	22.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.926	0.000	1.305
H3	-0.926	0.000	1.305
O4	0.000	0.741	-0.437
O5	0.000	-0.741	-0.437

	C1	H2	H3	O4	O5
C1		1.0905	1.0905	1.3810	1.3810
H2	1.0905		1.8518	2.1069	2.1069
H3	1.0905	1.8518		2.1069	2.1069
O4	1.3810	2.1069	2.1069		1.4812
O5	1.3810	2.1069	2.1069	1.4812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.569	C1	O5	O4	57.569
H2	C1	H3	116.230	H2	C1	O4	116.477
H2	C1	O5	116.477	H3	C1	O4	116.477
H3	C1	O5	116.477	O4	C1	O5	64.862

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: TPSSh/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	0.181
2	H	0.067
3	H	0.067
4	O	-0.157
5	O	-0.157

	x	y	z	Total
	0.000	0.000	2.458	2.458
CHELPG
AIM
ESP

<r²>	30.715
(<r²>)^1/2	5.542

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)