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

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-1069.484116
Energy at 298.15K-1069.485370
HF Energy-1068.570809
Nuclear repulsion energy210.901258
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 852 815 8.79      
2 A 686 656 3.06      
3 A 349 334 0.30      
4 A 117 112 0.36      
5 B 717 685 9.60      
6 B 465 445 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 1593.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1523.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
0.44769 0.08033 0.07176

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.338 0.611 0.813
O2 -0.338 -0.611 0.813
Cl3 -0.338 1.632 -0.382
Cl4 0.338 -1.632 -0.382

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39571.71102.5416
O21.39572.54161.7110
Cl31.71102.54163.3335
Cl42.54161.71103.3335

picture of Dichlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 Cl4 109.373 O2 O1 Cl3 109.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability