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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP3=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-348.950895
Energy at 298.15K-348.952510
HF Energy-348.213125
Nuclear repulsion energy127.894450
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=FULL/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 1021 958 0.17      
2 A 830 778 25.68      
3 A 497 466 0.17      
4 A 201 189 0.30      
5 B 894 839 37.53      
6 B 606 569 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 2024.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1899.6 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 MP3=FULL/6-31G*
ABC
0.70530 0.18752 0.16436

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.609 1.277 -0.475
O2 0.609 0.275 0.534
O3 -0.609 -0.275 0.534
F4 -0.609 -1.277 -0.475

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.42132.21562.8289
O21.42131.33662.2156
O32.21561.33661.4213
F42.82892.21561.4213

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.868 O2 O3 F4 106.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability