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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-349.168839
Energy at 298.15K-349.170480
Nuclear repulsion energy 
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/6-31G(2df,p)
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 1053 995 2.12      
2 A 783 740 37.83      
3 A 509 482 1.26      
4 A 213 202 0.19      
5 B 855 808 59.70      
6 B 617 583 16.74      

Unscaled Zero Point Vibrational Energy (zpe) 2014.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1905.1 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/6-31G(2df,p)
ABC
0.71603 0.19075 0.16660

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.603 1.256 -0.475
O2 0.603 0.272 0.534
O3 -0.603 -0.272 0.534
F4 -0.603 -1.256 -0.475

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.40882.19232.7855
O21.40881.32282.1923
O32.19231.32281.4088
F42.78552.19231.4088

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.709 O2 O3 F4 106.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability