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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-1070.312524
Energy at 298.15K 
HF Energy-1070.033900
Nuclear repulsion energy201.739348
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 B2PLYP=FULLultrafine/6-311G*
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 907 907 59.53      
2 A 508 508 34.32      
3 A 240 240 23.75      
4 A 121 121 3.25      
5 B 577 577 65.21      
6 B 383 383 68.66      

Unscaled Zero Point Vibrational Energy (zpe) 1368.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1368.6 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.42150 0.07178 0.06391

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.325 0.569 0.852
O2 -0.325 -0.569 0.852
Cl3 -0.325 1.748 -0.401
Cl4 0.325 -1.748 -0.401

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.31091.83942.6339
O21.31092.63391.8394
Cl31.83942.63393.5562
Cl42.63391.83943.5562

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 112.374 O2 O1 Cl3 112.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability