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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-348.990185
Energy at 298.15K-348.991478
HF Energy-348.189401
Nuclear repulsion energy123.825881
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 CCSD(T)/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 1066 1025        
2 A 617 593        
3 A 393 378        
4 A 191 184        
5 B 690 664        
6 B 515 495        

Unscaled Zero Point Vibrational Energy (zpe) 1735.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1669.7 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 CCSD(T)/6-31G*
ABC
0.66774 0.17229 0.15023

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.579 1.378 -0.503
O2 0.579 0.267 0.565
O3 -0.579 -0.267 0.565
F4 -0.579 -1.378 -0.503

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.54082.27712.9886
O21.54081.27502.2771
O32.27711.27501.5408
F42.98862.27711.5408

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.563 O2 O3 F4 107.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability