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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-346.836331
Energy at 298.15K-346.837774
HF Energy-346.368943
Nuclear repulsion energy122.327142
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 CISD/3-21G*
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 1038 970 6.05      
2 A 929 868 0.03      
3 A 398 372 0.30      
4 A 143 134 0.31      
5 B 1038 969 11.33      
6 B 511 478 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 2028.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1895.8 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 CISD/3-21G*
ABC
0.64444 0.17261 0.15307

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.692 1.279 -0.496
O2 0.692 0.246 0.558
O3 -0.692 -0.246 0.558
F4 -0.692 -1.279 -0.496

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.47642.31422.9093
O21.47641.46912.3142
O32.31421.46911.4764
F42.90932.31421.4764

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 103.562 O2 O3 F4 103.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability