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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-346.891079
Energy at 298.15K-346.892378
HF Energy-346.362274
Nuclear repulsion energy120.175653
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 CCD/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 923 883 2.24      
2 A 831 795 0.02      
3 A 371 354 0.13      
4 A 135 129 0.24      
5 B 932 891 2.60      
6 B 469 448 2.64      

Unscaled Zero Point Vibrational Energy (zpe) 1829.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1750.2 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 CCD/3-21G*
ABC
0.61996 0.16682 0.14841

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.709 1.298 -0.503
O2 0.709 0.238 0.566
O3 -0.709 -0.238 0.566
F4 -0.709 -1.298 -0.503

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.50602.34852.9588
O21.50601.49582.3485
O32.34851.49581.5060
F42.95882.34851.5060

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 102.960 O2 O3 F4 102.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability