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

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1069.115722
Energy at 298.15K-1069.117074
HF Energy-1068.509487
Nuclear repulsion energy211.208494
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 976 903 14.29      
2 A 728 673 4.52      
3 A 367 340 0.38      
4 A 128 118 0.45      
5 B 733 678 14.74      
6 B 489 452 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 1709.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1582.2 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/6-311G*
ABC
0.47132 0.07877 0.07097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.336 0.592 0.790
O2 -0.336 -0.592 0.790
Cl3 -0.336 1.654 -0.372
Cl4 0.336 -1.654 -0.372

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.36081.71172.5286
O21.36082.52861.7117
Cl31.71172.52863.3754
Cl42.52861.71173.3754

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 110.248 O2 O1 Cl3 110.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability