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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-348.942858
Energy at 298.15K-348.944471
HF Energy-348.212968
Nuclear repulsion energy127.826724
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 MP3/6-31G*
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 1020 957 0.15      
2 A 829 778 25.50      
3 A 496 465 0.16      
4 A 201 188 0.30      
5 B 894 840 37.32      
6 B 605 568 10.04      

Unscaled Zero Point Vibrational Energy (zpe) 2022.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1898.3 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 MP3/6-31G*
ABC
0.70479 0.18729 0.16418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.612 1.275 -0.483
O2 0.612 0.253 0.543
O3 -0.612 -0.253 0.543
F4 -0.612 -1.275 -0.483

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.44802.21052.8282
O21.44801.32432.2105
O32.21051.32431.4480
F42.82822.21051.4480

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 105.667 O2 O3 F4 105.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability