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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-1064.037094
Energy at 298.15K-1064.038034
HF Energy-1063.466413
Nuclear repulsion energy200.006127
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
4/u)
Dep P Dep U
1 A 795 765 2.14      
2 A 607 583 11.22      
3 A 287 275 0.01      
4 A 93 90 0.19      
5 B 614 590 29.21      
6 B 386 371 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 1391.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1336.9 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
0.40935 0.07189 0.06499

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 0.657 0.834
O2 -0.383 -0.657 0.834
Cl3 -0.383 1.715 -0.393
Cl4 0.383 -1.715 -0.393

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.51981.79222.6704
O21.51982.67041.7922
Cl31.79222.67043.5150
Cl42.67041.79223.5150

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 107.187 O2 O1 Cl3 107.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability