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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-1069.317071
Energy at 298.15K-1069.318202
HF Energy-1068.528592
Nuclear repulsion energy207.033516
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/TZVP
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 769 733 9.58      
2 A 621 592 14.07      
3 A 327 312 0.00      
4 A 122 116 0.41      
5 B 670 638 19.79      
6 B 441 421 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 1475.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1405.6 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/TZVP
ABC
0.43617 0.07695 0.06879

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.340 0.612 0.825
O2 -0.340 -0.612 0.825
Cl3 -0.340 1.671 -0.388
Cl4 0.340 -1.671 -0.388

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39971.74832.5855
O21.39972.58551.7483
Cl31.74832.58553.4108
Cl42.58551.74833.4108

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 109.945 O2 O1 Cl3 109.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability