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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-1063.675117
Energy at 298.15K-1063.675886
HF Energy-1063.243393
Nuclear repulsion energy192.392236
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 MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 736 721        
2 A 528 516        
3 A 264 258        
4 A 100 98        
5 B 540 528        
6 B 348 341        

Unscaled Zero Point Vibrational Energy (zpe) 1257.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1231.1 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 MP4=FULL/3-21G
ABC
0.35545 0.06832 0.06070

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.388 0.645 0.909
O2 -0.388 -0.645 0.909
Cl3 -0.388 1.766 -0.428
Cl4 0.388 -1.766 -0.428

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.50571.90932.7565
O21.50572.75651.9093
Cl31.90932.75653.6160
Cl42.75651.90933.6160

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 107.048 O2 O1 Cl3 107.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability