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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-1069.457672
Energy at 298.15K-1069.458842
HF Energy-1068.568831
Nuclear repulsion energy210.618074
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/aug-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 761 725 5.34      
2 A 640 610 5.98      
3 A 336 320 0.19      
4 A 118 112 0.41      
5 B 699 666 12.05      
6 B 455 433 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 1503.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1432.9 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/aug-cc-pVTZ
ABC
0.42799 0.08173 0.07235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.336 0.623 0.835
O2 -0.336 -0.623 0.835
Cl3 -0.336 1.615 -0.393
Cl4 0.336 -1.615 -0.393

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.41521.71502.5522
O21.41522.55221.7150
Cl31.71502.55223.2985
Cl42.55221.71503.2985

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 108.867 O2 O1 Cl3 108.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability