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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-1068.660313
Energy at 298.15K-1068.661358
HF Energy-1068.322009
Nuclear repulsion energy197.164604
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 CID/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 769 719 7.76      
2 A 662 619 5.14      
3 A 307 287 0.09      
4 A 101 95 0.35      
5 B 660 617 18.28      
6 B 408 381 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 1453.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1359.0 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 CID/6-31G
ABC
0.41082 0.06868 0.06205

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.370 0.626 0.842
O2 -0.370 -0.626 0.842
Cl3 -0.370 1.769 -0.396
Cl4 0.370 -1.769 -0.396

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.45531.84032.6967
O21.45532.69671.8403
Cl31.84032.69673.6151
Cl42.69671.84033.6151

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 109.269 O2 O1 Cl3 109.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability