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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1069.085401
Energy at 298.15K-1069.086637
HF Energy-1068.424822
Nuclear repulsion energy208.582914
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 MP3/6-31+G**
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 876 815 9.42      
2 A 684 637 6.45      
3 A 346 322 0.12      
4 A 118 110 0.33      
5 B 703 654 13.84      
6 B 462 429 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 1594.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1483.5 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 MP3/6-31+G**
ABC
0.44413 0.07808 0.07006

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.318 0.605 0.686
O2 -0.318 -0.605 0.686
Cl3 -0.318 1.638 -0.323
Cl4 0.318 -1.638 -0.323

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.36761.57752.4601
O21.36762.46011.5775
Cl31.57752.46013.3371
Cl42.46011.57753.3371

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 113.103 O2 O1 Cl3 113.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability