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

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1069.244648
Energy at 298.15K-1069.245896
HF Energy-1068.499982
Nuclear repulsion energy208.543390
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 MP3=FULL/aug-cc-pVDZ
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 865 865 10.27      
2 A 669 669 5.12      
3 A 352 352 0.05      
4 A 121 121 0.28      
5 B 697 697 12.57      
6 B 462 462 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 1583.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1583.7 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 MP3=FULL/aug-cc-pVDZ
ABC
0.43109 0.07901 0.07036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.343 0.600 0.830
O2 -0.343 -0.600 0.830
Cl3 -0.343 1.648 -0.390
Cl4 0.343 -1.648 -0.390

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38251.74842.5573
O21.38252.55731.7484
Cl31.74842.55733.3658
Cl42.55731.74843.3658

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 108.975 O2 O1 Cl3 108.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability