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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-1068.666467
Energy at 298.15K-1068.667492
HF Energy-1068.321319
Nuclear repulsion energy196.600810
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 CISD/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 751 704 8.41      
2 A 654 613 6.36      
3 A 305 286 0.05      
4 A 103 96 0.32      
5 B 651 610 20.73      
6 B 403 378 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 1433.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1343.8 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 CISD/6-31G
ABC
0.40805 0.06831 0.06166

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.369 0.628 0.846
O2 -0.369 -0.628 0.846
Cl3 -0.369 1.775 -0.398
Cl4 0.369 -1.775 -0.398

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.45771.84562.7058
O21.45772.70581.8456
Cl31.84562.70583.6253
Cl42.70581.84563.6253

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 109.433 O2 O1 Cl3 109.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability