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

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-1069.537143
Energy at 298.15K-1069.538222
HF Energy-1068.565865
Nuclear repulsion energy208.276433
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/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 738 719        
2 A 586 570        
3 A 326 317        
4 A 116 113        
5 B 657 640        
6 B 435 423        

Unscaled Zero Point Vibrational Energy (zpe) 1428.8 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 1390.5 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/aug-cc-pVTZ
ABC
0.42444 0.07936 0.07043

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.339 0.623 0.838
O2 -0.339 -0.623 0.838
Cl3 -0.339 1.641 -0.394
Cl4 0.339 -1.641 -0.394

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.41771.73632.5771
O21.41772.57711.7363
Cl31.73632.57713.3510
Cl42.57711.73633.3510

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 109.172 O2 O1 Cl3 109.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability