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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-346.899279
Energy at 298.15K-346.900571
HF Energy-346.361613
Nuclear repulsion energy120.028740
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=FULL/3-21G*
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 920 872 5.71      
2 A 801 759 0.35      
3 A 366 347 0.06      
4 A 141 134 0.27      
5 B 931 883 10.47      
6 B 466 442 2.97      

Unscaled Zero Point Vibrational Energy (zpe) 1812.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1718.0 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=FULL/3-21G*
ABC
0.61095 0.16771 0.14813

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.707 1.293 -0.511
O2 0.707 0.246 0.574
O3 -0.707 -0.246 0.574
F4 -0.707 -1.293 -0.511

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.50812.35532.9483
O21.50811.49792.3553
O32.35531.49791.5081
F42.94832.35531.5081

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 103.173 O2 O3 F4 103.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability