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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-349.219180
Energy at 298.15K-349.220132
HF Energy-348.231888
Nuclear repulsion energy119.545376
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/6-311G*
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 1574 1491 193.39      
2 A 588 557 7.74      
3 A 246 233 29.10      
4 A 136 129 3.49      
5 B 607 575 2.62      
6 B 430 407 15.01      

Unscaled Zero Point Vibrational Energy (zpe) 1790.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1695.3 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=FULL/6-311G*
ABC
0.63019 0.15136 0.13071

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.501 1.549 -0.532
O2 0.501 0.284 0.598
O3 -0.501 -0.284 0.598
F4 -0.501 -1.549 -0.532

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.69602.37583.2566
O21.69601.15282.3758
O32.37581.15281.6960
F43.25662.37581.6960

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 111.596 O2 O3 F4 111.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability