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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-349.394090
Energy at 298.15K-349.395168
HF Energy-348.309163
Nuclear repulsion energy122.930016
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/aug-cc-pVTZ
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 1360 1296 156.85      
2 A 623 594 20.16      
3 A 274 261 47.96      
4 A 134 127 23.66      
5 B 657 626 41.06      
6 B 479 456 60.10      

Unscaled Zero Point Vibrational Energy (zpe) 1762.6 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1679.6 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/aug-cc-pVTZ
ABC
0.67104 0.16255 0.14113

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.597 1.307 -0.464
O2 0.597 0.285 0.522
O3 -0.597 -0.285 0.522
F4 -0.597 -1.307 -0.464

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.42062.22172.8748
O21.42061.32362.2217
O32.22171.32361.4206
F42.87482.22171.4206

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 108.065 O2 O3 F4 108.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability