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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-1070.011302
Energy at 298.15K 
HF Energy-1069.862902
Nuclear repulsion energy191.918953
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/6-31G
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 718 718 26.56      
2 A 490 490 36.61      
3 A 270 270 8.78      
4 A 111 111 0.53      
5 B 548 548 64.12      
6 B 371 371 20.86      

Unscaled Zero Point Vibrational Energy (zpe) 1253.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1253.8 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/6-31G
ABC
0.38275 0.06500 0.05802

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.349 0.604 0.890
O2 -0.349 -0.604 0.890
Cl3 -0.349 1.834 -0.419
Cl4 0.349 -1.834 -0.419

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39531.92752.7674
O21.39532.76741.9275
Cl31.92752.76743.7339
Cl42.76741.92753.7339

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 111.789 O2 O1 Cl3 111.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability