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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-349.474155
Energy at 298.15K-349.475320
HF Energy-348.355462
Nuclear repulsion energy125.590652
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/cc-pVQZ
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 1187 1125 62.66      
2 A 628 595 25.44      
3 A 295 279 50.38      
4 A 151 143 30.19      
5 B 696 660 60.18      
6 B 513 487 89.11      

Unscaled Zero Point Vibrational Energy (zpe) 1734.8 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1645.3 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/cc-pVQZ
ABC
0.69801 0.17332 0.15092

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.536 1.403 -0.496
O2 0.536 0.270 0.558
O3 -0.536 -0.270 0.558
F4 -0.536 -1.403 -0.496

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.54782.24933.0043
O21.54781.20042.2493
O32.24931.20041.5478
F43.00432.24931.5478

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 109.214 O2 O3 F4 109.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability