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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-349.376744
Energy at 298.15K-349.378450
HF Energy-348.365445
Nuclear repulsion energy129.478849
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 CCD/aug-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 1038 994 0.09      
2 A 844 808 38.30      
3 A 516 494 0.41      
4 A 222 212 0.33      
5 B 916 877 58.64      
6 B 626 599 13.37      

Unscaled Zero Point Vibrational Energy (zpe) 2081.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1991.7 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 CCD/aug-cc-pVTZ
ABC
0.73948 0.18973 0.16717

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.599 1.273 -0.471
O2 0.599 0.257 0.530
O3 -0.599 -0.257 0.530
F4 -0.599 -1.273 -0.471

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.42622.18632.8145
O21.42621.30432.1863
O32.18631.30431.4262
F42.81452.18631.4262

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.307 O2 O3 F4 106.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability