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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-348.960923
Energy at 298.15K-348.962389
HF Energy-348.202849
Nuclear repulsion energy125.954831
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 MP2=FULL/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 1011 953 5.01      
2 A 657 619 39.27      
3 A 457 430 11.09      
4 A 210 197 0.03      
5 B 783 738 58.16      
6 B 567 534 25.70      

Unscaled Zero Point Vibrational Energy (zpe) 1841.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1735.4 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 MP2=FULL/6-31G*
ABC
0.68797 0.17999 0.15714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.590 1.329 -0.493
O2 0.590 0.263 0.555
O3 -0.590 -0.263 0.555
F4 -0.590 -1.329 -0.493

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.49452.24132.9079
O21.49451.29132.2413
O32.24131.29131.4945
F42.90792.24131.4945

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.902 O2 O3 F4 106.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability