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

using model chemistry: MP4/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/cc-pVTZ
 hartrees
Energy at 0K-1069.508315
Energy at 298.15K-1069.509408
HF Energy-1068.562059
Nuclear repulsion energy208.039413
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/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 759 736        
2 A 589 570        
3 A 326 316        
4 A 119 115        
5 B 654 634        
6 B 436 423        

Unscaled Zero Point Vibrational Energy (zpe) 1441.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1396.8 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/cc-pVTZ
ABC
0.43124 0.07849 0.06994

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.340 0.617 0.830
O2 -0.340 -0.617 0.830
Cl3 -0.340 1.652 -0.391
Cl4 0.340 -1.652 -0.391

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40871.73902.5757
O21.40872.57571.7390
Cl31.73902.57573.3727
Cl42.57571.73903.3727

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 109.379 O2 O1 Cl3 109.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability