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	hartrees
Energy at 0K	-1070.238824
Energy at 298.15K	-1070.239765
HF Energy	-1070.238824
Nuclear repulsion energy	197.497413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1073	1066	93.18
2	A	531	527	21.92
3	A	278	276	13.95
4	A	116	115	0.40
5	B	547	543	82.80
6	B	371	368	88.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.317	0.549	0.867
O2	-0.317	-0.549	0.867
Cl3	-0.317	1.813	-0.408
Cl4	0.317	-1.813	-0.408

	O1	O2	Cl3	Cl4
O1		1.2679	1.9038	2.6836
O2	1.2679		2.6836	1.9038
Cl3	1.9038	2.6836		3.6808
Cl4	2.6836	1.9038	3.6808

Number	Element	Mulliken
1	O	0.018
2	O	0.018
3	Cl	-0.018
4	Cl	-0.018

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

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

	x	y	z	Total
	0.000	0.000	0.337	0.337
CHELPG
AIM
ESP

	x	y	z
x	3.708	-1.440	0.000
y	-1.440	12.247	0.000
z	0.000	0.000	5.054

<r²>	161.145
(<r²>)^1/2	12.694