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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-1063.652758
Energy at 298.15K-1063.653614
HF Energy-1063.246933
Nuclear repulsion energy193.225011
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 QCISD/3-21G
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 815 790 5.66      
2 A 558 541 13.39      
3 A 273 265 0.55      
4 A 97 94 0.06      
5 B 568 551 34.10      
6 B 360 349 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 1335.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1294.3 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 QCISD/3-21G
ABC
0.36913 0.06795 0.06067

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.383 0.637 0.891
O2 -0.383 -0.637 0.891
Cl3 -0.383 1.774 -0.419
Cl4 0.383 -1.774 -0.419

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.48681.89712.7443
O21.48682.74431.8971
Cl31.89712.74433.6302
Cl42.74431.89713.6302

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 107.771 O2 O1 Cl3 107.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability