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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-348.749727
Energy at 298.15K-348.750866
HF Energy-348.197777
Nuclear repulsion energy118.214096
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 MP2/SDD
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 774 747 0.12      
2 A 561 541 18.73      
3 A 383 370 2.24      
4 A 182 176 0.34      
5 B 705 680 18.50      
6 B 468 452 9.98      

Unscaled Zero Point Vibrational Energy (zpe) 1536.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1483.1 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 MP2/SDD
ABC
0.61309 0.15827 0.13904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.646 1.403 -0.519
O2 0.646 0.281 0.584
O3 -0.646 -0.281 0.584
F4 -0.646 -1.403 -0.519

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.57312.39173.0889
O21.57311.40902.3917
O32.39171.40901.5731
F43.08892.39171.5731

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.513 O2 O3 F4 106.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability