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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-349.594916
Energy at 298.15K-349.596468
HF Energy-349.594916
Nuclear repulsion energy127.238515
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 HSEh1PBE/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 1205 1156 26.61      
2 A 701 673 64.03      
3 A 474 455 24.98      
4 A 226 216 0.24      
5 B 744 714 115.42      
6 B 575 552 78.31      

Unscaled Zero Point Vibrational Energy (zpe) 1962.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1883.1 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 HSEh1PBE/6-311G*
ABC
0.72526 0.17880 0.15645

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.550 1.364 -0.484
O2 0.550 0.274 0.544
O3 -0.550 -0.274 0.544
F4 -0.550 -1.364 -0.484

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.49882.22482.9420
O21.49881.22822.2248
O32.22481.22821.4988
F42.94202.22481.4988

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 108.937 O2 O3 F4 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.161      
2 O 0.161      
3 O 0.161      
4 F -0.161      


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