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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-1056.827881
Energy at 298.15K-1056.829060
HF Energy-1056.692551
Nuclear repulsion energy201.965927
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=FULL/STO-3G
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 1073 954 2.78      
2 A 765 680 14.14      
3 A 352 313 0.29      
4 A 121 108 0.29      
5 B 786 699 31.72      
6 B 464 413 10.30      

Unscaled Zero Point Vibrational Energy (zpe) 1780.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1582.8 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 MP2=FULL/STO-3G
ABC
0.39184 0.07516 0.06663

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.363 0.605 0.869
O2 -0.363 -0.605 0.869
Cl3 -0.363 1.687 -0.409
Cl4 0.363 -1.687 -0.409

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.41221.82552.6251
O21.41222.62511.8255
Cl31.82552.62513.4518
Cl42.62511.82553.4518

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 107.658 O2 O1 Cl3 107.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability