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

using model chemistry: QCISD(T)=FULL/6-31G*

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(T)=FULL/6-31G*
 hartrees
Energy at 0K-1069.146008
Energy at 298.15K-1069.147023
HF Energy-1068.419377
Nuclear repulsion energy205.051273
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(T)=FULL/6-31G*
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 785 785        
2 A 558 558        
3 A 313 313        
4 A 119 119        
5 B 624 624        
6 B 422 422        

Unscaled Zero Point Vibrational Energy (zpe) 1410.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1410.7 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 QCISD(T)=FULL/6-31G*
ABC
0.42612 0.07560 0.06756

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.346 0.610 0.834
O2 -0.346 -0.610 0.834
Cl3 -0.346 1.686 -0.393
Cl4 0.346 -1.686 -0.393

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40251.77252.6037
O21.40252.60371.7725
Cl31.77252.60373.4428
Cl42.60371.77253.4428

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 109.626 O2 O1 Cl3 109.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability