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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1069.085401
Energy at 298.15K-1069.086624
HF Energy-1068.424798
Nuclear repulsion energy208.560881
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 MP3/6-31G*
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 873 820 9.22      
2 A 685 643 6.41      
3 A 347 325 0.12      
4 A 118 110 0.33      
5 B 703 660 13.69      
6 B 461 433 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 1593.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1495.6 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 MP3/6-31G*
ABC
0.44478 0.07801 0.07003

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.348 0.607 0.811
O2 -0.348 -0.607 0.811
Cl3 -0.348 1.657 -0.382
Cl4 0.348 -1.657 -0.382

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40001.73512.5591
O21.40002.55911.7351
Cl31.73512.55913.3856
Cl42.55911.73513.3856

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 108.954 O2 O1 Cl3 108.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability