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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-1069.287067
Energy at 298.15K-1069.288340
HF Energy-1068.450304
Nuclear repulsion energy211.191340
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/6-31G(2df,p)
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 880 833 7.46      
2 A 695 658 3.26      
3 A 356 337 0.19      
4 A 120 114 0.26      
5 B 715 677 9.05      
6 B 474 449 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 1619.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1534.0 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 CCD/6-31G(2df,p)
ABC
0.45264 0.08026 0.07192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.343 0.602 0.805
O2 -0.343 -0.602 0.805
Cl3 -0.343 1.633 -0.379
Cl4 0.343 -1.633 -0.379

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38551.71332.5294
O21.38552.52941.7133
Cl31.71332.52943.3369
Cl42.52941.71333.3369

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 108.967 O2 O1 Cl3 108.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability