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

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-1069.138412
Energy at 298.15K-1069.139417
HF Energy-1068.423999
Nuclear repulsion energy204.812777
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 CCSD(T)/6-31+G**
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 766 735        
2 A 563 540        
3 A 313 300        
4 A 111 107        
5 B 625 600        
6 B 418 401        

Unscaled Zero Point Vibrational Energy (zpe) 1397.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1341.3 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 CCSD(T)/6-31+G**
ABC
0.43004 0.07507 0.06728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.348 0.614 0.829
O2 -0.348 -0.614 0.829
Cl3 -0.348 1.692 -0.390
Cl4 0.348 -1.692 -0.390

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.41111.76932.6081
O21.41112.60811.7693
Cl31.76932.60813.4543
Cl42.60811.76933.4543

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 109.669 O2 O1 Cl3 109.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability