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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-348.661370
Energy at 298.15K-348.662486
HF Energy-348.092181
Nuclear repulsion energy118.653571
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 MP2/6-31G
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 762 729 3.15      
2 A 540 516 9.06      
3 A 381 364 0.44      
4 A 167 160 0.31      
5 B 744 712 13.94      
6 B 469 448 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 1530.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1464.8 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 MP2/6-31G
ABC
0.60437 0.16187 0.14195

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.664 1.367 -0.521
O2 0.664 0.268 0.586
O3 -0.664 -0.268 0.586
F4 -0.664 -1.367 -0.521

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.55952.37893.0394
O21.55951.43162.3789
O32.37891.43161.5595
F43.03942.37891.5595

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 105.292 O2 O3 F4 105.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability