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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-1069.223667
Energy at 298.15K-1069.224781
HF Energy-1068.503300
Nuclear repulsion energy206.055221
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 QCISD/6-311G*
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 879 841 20.58      
2 A 591 566 16.60      
3 A 325 311 0.64      
4 A 126 121 0.40      
5 B 627 600 33.34      
6 B 433 415 9.71      

Unscaled Zero Point Vibrational Energy (zpe) 1490.4 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1427.0 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 QCISD/6-311G*
ABC
0.43941 0.07548 0.06758

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.337 0.592 0.824
O2 -0.337 -0.592 0.824
Cl3 -0.337 1.693 -0.388
Cl4 0.337 -1.693 -0.388

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.36201.77152.5864
O21.36202.58641.7715
Cl31.77152.58643.4532
Cl42.58641.77153.4532

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 110.580 O2 O1 Cl3 110.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability