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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1058.103806
Energy at 298.15K 
HF Energy-1058.048262
Nuclear repulsion energy199.678430
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/STO-3G
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 1104 1104 7.57      
2 A 717 717 19.17      
3 A 348 348 1.41      
4 A 122 122 0.28      
5 B 746 746 61.00      
6 B 453 453 16.66      

Unscaled Zero Point Vibrational Energy (zpe) 1744.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1744.5 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/STO-3G
ABC
0.39442 0.07225 0.06418

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.354 0.598 0.871
O2 -0.354 -0.598 0.871
Cl3 -0.354 1.729 -0.410
Cl4 0.354 -1.729 -0.410

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.38891.85042.6564
O21.38892.65641.8504
Cl31.85042.65643.5302
Cl42.65641.85043.5302

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 109.358 O2 O1 Cl3 109.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability