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	hartrees
Energy at 0K	-1070.135429
Energy at 298.15K	-1070.136607
HF Energy	-1070.135429
Nuclear repulsion energy	207.663895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	943	896	33.82
2	A	593	564	29.46
3	A	340	323	3.02
4	A	133	126	0.31
5	B	651	619	66.51
6	B	454	431	25.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.326	0.581	0.823
O2	-0.326	-0.581	0.823
Cl3	-0.326	1.685	-0.387
Cl4	0.326	-1.685	-0.387

	O1	O2	Cl3	Cl4
O1		1.3326	1.7628	2.5685
O2	1.3326		2.5685	1.7628
Cl3	1.7628	2.5685		3.4321
Cl4	2.5685	1.7628	3.4321

Number	Element	Mulliken
1	O	-0.172
2	O	-0.172
3	Cl	0.172
4	Cl	0.172

All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: PBE1PBE/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-0.498	0.498
CHELPG
AIM
ESP

	x	y	z
x	2.841	-1.117	0.000
y	-1.117	8.351	0.000
z	0.000	0.000	3.949

<r²>	144.619
(<r²>)^1/2	12.026