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

using model chemistry: QCISD(T)/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)/6-31G*
 hartrees
Energy at 0K-1069.122630
Energy at 298.15K-1069.123635
HF Energy-1068.418776
Nuclear repulsion energy204.715681
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)/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 786 754        
2 A 555 532        
3 A 310 298        
4 A 120 115        
5 B 621 596        
6 B 419 402        

Unscaled Zero Point Vibrational Energy (zpe) 1405.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1348.0 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(T)/6-31G*
ABC
0.42508 0.07532 0.06731

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.346 0.610 0.836
O2 -0.346 -0.610 0.836
Cl3 -0.346 1.690 -0.393
Cl4 0.346 -1.690 -0.393

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40181.77652.6072
O21.40182.60721.7765
Cl31.77652.60723.4500
Cl42.60721.77653.4500

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 109.675 O2 O1 Cl3 109.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability