return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-348.857137
Energy at 298.15K-348.858867
HF Energy-348.218748
Nuclear repulsion energy129.843460
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 CISD/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 1080 1000 0.28      
2 A 951 881 34.93      
3 A 522 483 0.00      
4 A 209 193 0.38      
5 B 992 918 61.73      
6 B 647 599 10.40      

Unscaled Zero Point Vibrational Energy (zpe) 2199.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2036.7 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 CISD/6-31G*
ABC
0.73269 0.19277 0.16923

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.607 1.252 -0.474
O2 0.607 0.256 0.533
O3 -0.607 -0.256 0.533
F4 -0.607 -1.252 -0.474

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.41572.18202.7826
O21.41571.31832.1820
O32.18201.31831.4157
F42.78262.18201.4157

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 105.845 O2 O3 F4 105.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability