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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-1068.724191
Energy at 298.15K-1068.724921
HF Energy-1068.309304
Nuclear repulsion energy190.578041
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 QCISD/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 660 636 7.97      
2 A 517 498 14.62      
3 A 268 258 0.66      
4 A 98 95 0.22      
5 B 539 519 27.52      
6 B 355 342 4.76      

Unscaled Zero Point Vibrational Energy (zpe) 1218.5 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1174.1 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 QCISD/6-31G
ABC
0.37661 0.06449 0.05781

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.369 0.630 0.889
O2 -0.369 -0.630 0.889
Cl3 -0.369 1.832 -0.418
Cl4 0.369 -1.832 -0.418

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.45991.92352.7872
O21.45992.78721.9235
Cl31.92352.78723.7384
Cl42.78721.92353.7384

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 110.178 O2 O1 Cl3 110.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability