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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-348.947937
Energy at 298.15K-348.949548
HF Energy-348.212381
Nuclear repulsion energy127.558865
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/6-31G**
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 999 937 0.04      
2 A 830 778 24.57      
3 A 491 461 0.15      
4 A 200 187 0.30      
5 B 898 842 35.03      
6 B 601 563 9.51      

Unscaled Zero Point Vibrational Energy (zpe) 2008.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1883.5 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 CCD/6-31G**
ABC
0.70419 0.18620 0.16343

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.614 1.278 -0.483
O2 0.614 0.254 0.543
O3 -0.614 -0.254 0.543
F4 -0.614 -1.278 -0.483

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.44952.21552.8361
O21.44951.32912.2155
O32.21551.32911.4495
F42.83612.21551.4495

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 105.674 O2 O3 F4 105.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability