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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-349.135054
Energy at 298.15K-349.136700
HF Energy-348.308461
Nuclear repulsion energy129.003664
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 CCD/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 1024 978 0.56      
2 A 797 761 30.39      
3 A 507 484 0.41      
4 A 217 208 0.50      
5 B 862 823 40.06      
6 B 619 591 15.50      

Unscaled Zero Point Vibrational Energy (zpe) 2012.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1922.6 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 CCD/6-311G*
ABC
0.73253 0.18851 0.16581

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.599 1.279 -0.474
O2 0.599 0.260 0.533
O3 -0.599 -0.260 0.533
F4 -0.599 -1.279 -0.474

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.43272.19522.8245
O21.43271.30612.1952
O32.19521.30611.4327
F42.82452.19521.4327

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.458 O2 O3 F4 106.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability