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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-1069.452376
Energy at 298.15K-1069.453675
HF Energy-1068.567559
Nuclear repulsion energy211.604564
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 MP3/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 903 853 8.43      
2 A 703 664 3.31      
3 A 358 338 0.29      
4 A 119 112 0.30      
5 B 725 685 10.08      
6 B 477 451 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 1643.0 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1552.1 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 MP3/cc-pVTZ
ABC
0.45398 0.08059 0.07213

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.338 0.604 0.806
O2 -0.338 -0.604 0.806
Cl3 -0.338 1.630 -0.379
Cl4 0.338 -1.630 -0.379

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38461.70742.5292
O21.38462.52921.7074
Cl31.70742.52923.3297
Cl42.52921.70743.3297

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 109.323 O2 O1 Cl3 109.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability