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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-1069.474586
Energy at 298.15K-1069.475878
HF Energy-1068.571726
Nuclear repulsion energy211.718647
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 CCD/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 882 844 7.06      
2 A 714 684 1.24      
3 A 354 339 0.46      
4 A 116 111 0.35      
5 B 734 703 5.61      
6 B 474 453 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1637.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1567.2 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 CCD/aug-cc-pVTZ
ABC
0.45284 0.08083 0.07232

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.339 0.609 0.807
O2 -0.339 -0.609 0.807
Cl3 -0.339 1.626 -0.380
Cl4 0.339 -1.626 -0.380

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39291.70352.5304
O21.39292.53041.7035
Cl31.70352.53043.3227
Cl42.53041.70353.3227

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 109.205 O2 O1 Cl3 109.205
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability