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

using model chemistry: CCSD(T)/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(T)/TZVP
 hartrees
Energy at 0K-1069.282919
Energy at 298.15K-1069.283945
HF Energy-1068.524861
Nuclear repulsion energy204.619595
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)/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 790 760        
2 A 557 536        
3 A 311 299        
4 A 119 115        
5 B 618 595        
6 B 417 402        

Unscaled Zero Point Vibrational Energy (zpe) 1405.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1352.7 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)/TZVP
ABC
0.43150 0.07465 0.06683

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.342 0.603 0.830
O2 -0.342 -0.603 0.830
Cl3 -0.342 1.701 -0.391
Cl4 0.342 -1.701 -0.391

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38691.77872.6075
O21.38692.60751.7787
Cl31.77872.60753.4694
Cl42.60751.77873.4694

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 110.298 O2 O1 Cl3 110.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability