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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-1063.645849
Energy at 298.15K-1063.646745
HF Energy-1063.248646
Nuclear repulsion energy194.909221
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=FULL/3-21G
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 762 728 4.69      
2 A 584 558 11.36      
3 A 275 263 0.25      
4 A 100 96 0.08      
5 B 595 568 27.71      
6 B 374 357 2.06      

Unscaled Zero Point Vibrational Energy (zpe) 1345.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1284.6 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 MP2=FULL/3-21G
ABC
0.36154 0.07050 0.06262

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.388 0.646 0.899
O2 -0.388 -0.646 0.899
Cl3 -0.388 1.735 -0.423
Cl4 0.388 -1.735 -0.423

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.50761.87992.7232
O21.50762.72321.8799
Cl31.87992.72323.5548
Cl42.72321.87993.5548

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 106.495 O2 O1 Cl3 106.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability