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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1069.069795
Energy at 298.15K-1069.070917
HF Energy-1068.422345
Nuclear repulsion energy207.235221
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 MP2/6-31G**
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 765 717 6.05      
2 A 630 590 12.82      
3 A 327 306 0.00      
4 A 119 112 0.35      
5 B 677 634 19.76      
6 B 444 416 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 1480.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1386.7 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 MP2/6-31G**
ABC
0.43220 0.07758 0.06938

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.348 0.619 0.825
O2 -0.348 -0.619 0.825
Cl3 -0.348 1.660 -0.388
Cl4 0.348 -1.660 -0.388

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.41981.74362.5821
O21.41982.58211.7436
Cl31.74362.58213.3920
Cl42.58211.74363.3920

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 108.988 O2 O1 Cl3 108.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability