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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-60.793393
Energy at 298.15K-60.794189
HF Energy-60.403707
Nuclear repulsion energy59.188226
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 MP2/CEP-121G
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 657 642 10.95      
2 A 526 513 12.87      
3 A 270 264 0.44      
4 A 108 105 0.43      
5 B 553 540 20.30      
6 B 365 356 3.09      

Unscaled Zero Point Vibrational Energy (zpe) 1239.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1209.5 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 MP2/CEP-121G
ABC
0.37047 0.06585 0.05871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.365 0.640 0.898
O2 -0.365 -0.640 0.898
Cl3 -0.365 1.811 -0.423
Cl4 0.365 -1.811 -0.423

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.47281.91032.7840
O21.47282.78401.9103
Cl31.91032.78403.6944
Cl42.78401.91033.6944

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 110.084 O2 O1 Cl3 110.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability