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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1069.270102
Energy at 298.15K-1069.271119
HF Energy-1068.493279
Nuclear repulsion energy204.483583
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(T)/aug-cc-pVDZ
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 774 745        
2 A 536 516        
3 A 314 302        
4 A 119 115        
5 B 622 598        
6 B 418 402        

Unscaled Zero Point Vibrational Energy (zpe) 1391.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1339.0 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(T)/aug-cc-pVDZ
ABC
0.41186 0.07605 0.06746

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.342 0.602 0.853
O2 -0.342 -0.602 0.853
Cl3 -0.342 1.683 -0.402
Cl4 0.342 -1.683 -0.402

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38461.79272.6068
O21.38462.60681.7927
Cl31.79272.60683.4353
Cl42.60681.79273.4353

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 109.589 O2 O1 Cl3 109.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability