return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1069.069795
Energy at 298.15K-1069.070910
HF Energy-1068.422443
Nuclear repulsion energy207.273239
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 MP2/6-31G*
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 768 724 6.34      
2 A 631 595 12.80      
3 A 327 308 0.00      
4 A 119 112 0.35      
5 B 676 638 19.92      
6 B 444 419 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 1482.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1397.9 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 MP2/6-31G*
ABC
0.43235 0.07761 0.06940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.318 0.607 0.689
O2 -0.318 -0.607 0.689
Cl3 -0.318 1.635 -0.324
Cl4 0.318 -1.635 -0.324

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37131.57692.4606
O21.37132.46061.5769
Cl31.57692.46063.3316
Cl42.46061.57693.3316

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 112.964 O2 O1 Cl3 112.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability