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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-348.974407
Energy at 298.15K-348.976017
HF Energy-348.223497
Nuclear repulsion energy127.118328
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/6-31+G**
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 1007 949 1.22      
2 A 793 747 37.97      
3 A 490 462 1.09      
4 A 215 203 0.39      
5 B 866 816 50.96      
6 B 590 556 14.44      

Unscaled Zero Point Vibrational Energy (zpe) 1980.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1866.5 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/6-31+G**
ABC
0.71018 0.18291 0.16105

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.605 1.302 -0.481
O2 0.605 0.257 0.541
O3 -0.605 -0.257 0.541
F4 -0.605 -1.302 -0.481

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.46152.22242.8718
O21.46151.31452.2224
O32.22241.31451.4615
F42.87182.22241.4615

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.248 O2 O3 F4 106.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability