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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-1063.633407
Energy at 298.15K-1063.634303
HF Energy-1063.248655
Nuclear repulsion energy194.870147
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 MP2/3-21G
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 762 727 4.68      
2 A 584 558 11.32      
3 A 275 263 0.26      
4 A 101 96 0.07      
5 B 595 568 27.77      
6 B 374 357 2.05      

Unscaled Zero Point Vibrational Energy (zpe) 1345.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1284.4 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 MP2/3-21G
ABC
0.36217 0.07040 0.06256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.388 0.646 0.898
O2 -0.388 -0.646 0.898
Cl3 -0.388 1.736 -0.423
Cl4 0.388 -1.736 -0.423

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.50771.87972.7237
O21.50772.72371.8797
Cl31.87972.72373.5575
Cl42.72371.87973.5575

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 106.522 O2 O1 Cl3 106.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability