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

using model chemistry: CCSD/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 CCSD/TZVP
 hartrees
Energy at 0K-1069.254180
Energy at 298.15K-1069.255373
HF Energy-1068.529597
Nuclear repulsion energy207.328389
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/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 842 804 13.50      
2 A 656 626 9.92      
3 A 338 323 0.05      
4 A 120 114 0.36      
5 B 680 649 19.16      
6 B 448 428 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 1542.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1471.8 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/TZVP
ABC
0.44737 0.07641 0.06866

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.343 0.604 0.812
O2 -0.343 -0.604 0.812
Cl3 -0.343 1.678 -0.382
Cl4 0.343 -1.678 -0.382

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38951.74622.5757
O21.38952.57571.7462
Cl31.74622.57573.4257
Cl42.57571.74623.4257

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 109.933 O2 O1 Cl3 109.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability