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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-349.411147
Energy at 298.15K-349.412571
HF Energy-348.342342
Nuclear repulsion energy127.115089
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 MP2=FULL/cc-pVTZ
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 1091 1036 18.27      
2 A 632 600 33.85      
3 A 389 369 49.32      
4 A 220 209 1.31      
5 B 747 709 72.23      
6 B 560 532 63.90      

Unscaled Zero Point Vibrational Energy (zpe) 1819.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1727.5 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 MP2=FULL/cc-pVTZ
ABC
0.71295 0.18024 0.15742

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.559 1.351 -0.487
O2 0.559 0.267 0.548
O3 -0.559 -0.267 0.548
F4 -0.559 -1.351 -0.487

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.49862.22272.9245
O21.49861.23932.2227
O32.22271.23931.4986
F42.92452.22271.4986

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 108.177 O2 O3 F4 108.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability