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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-348.996426
Energy at 298.15K-348.997928
HF Energy-348.214210
Nuclear repulsion energy125.375664
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 QCISD/6-31+G**
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 1037 980 12.58      
2 A 706 668 58.47      
3 A 460 435 9.21      
4 A 213 201 0.24      
5 B 772 729 97.74      
6 B 557 527 29.41      

Unscaled Zero Point Vibrational Energy (zpe) 1872.3 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1770.1 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 QCISD/6-31+G**
ABC
0.69546 0.17616 0.15462

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.587 1.351 -0.489
O2 0.587 0.266 0.551
O3 -0.587 -0.266 0.551
F4 -0.587 -1.351 -0.489

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.50272.25242.9455
O21.50271.28862.2524
O32.25241.28861.5027
F42.94552.25241.5027

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.352 O2 O3 F4 107.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability