return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at G2
 hartrees
Energy at 0K-349.462857
Energy at 298.15K-349.458029
HF Energy-348.222300
Nuclear repulsion energy133.053131
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 HF/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 1161 1094 0.18      
2 A 1144 1078 34.78      
3 A 556 524 0.26      
4 A 210 198 0.43      
5 B 1135 1070 66.27      
6 B 709 668 9.18      

Unscaled Zero Point Vibrational Energy (zpe) 2457.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2315.7 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/6-31G*
ABC
0.68797 0.17999 0.15714

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.590 1.329 -0.493
O2 0.590 0.263 0.555
O3 -0.590 -0.263 0.555
F4 -0.590 -1.329 -0.493

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.49452.24132.9079
O21.49451.29132.2413
O32.24131.29131.4945
F42.90792.24131.4945

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 105.847 O2 O3 F4 105.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability