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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-348.951974
Energy at 298.15K-348.953437
HF Energy-348.202687
Nuclear repulsion energy125.884765
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 1009 952 4.86      
2 A 657 619 39.15      
3 A 456 430 10.90      
4 A 209 197 0.03      
5 B 783 739 57.95      
6 B 566 533 25.46      

Unscaled Zero Point Vibrational Energy (zpe) 1839.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1735.0 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
0.68787 0.17971 0.15694

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 0.604 1.302 -0.478
O2 0.604 0.290 0.538
O3 -0.604 -0.290 0.538
F4 -0.604 -1.302 -0.478

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.43422.24152.8707
O21.43421.33952.2415
O32.24151.33951.4342
F42.87072.24151.4342

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.782 O2 O3 F4 107.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability