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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-343.739086
Energy at 298.15K-343.740602
HF Energy-343.602393
Nuclear repulsion energy127.684606
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/STO-3G
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 1290 1125 3.40      
2 A 1136 990 0.19      
3 A 463 403 0.95      
4 A 146 128 0.00      
5 B 1303 1136 6.09      
6 B 591 515 3.51      

Unscaled Zero Point Vibrational Energy (zpe) 2464.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2148.6 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/STO-3G
ABC
0.71248 0.18652 0.16688

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.680 1.218 -0.468
O2 0.680 0.231 0.526
O3 -0.680 -0.231 0.526
F4 -0.680 -1.218 -0.468

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.40012.22142.7891
O21.40011.43582.2214
O32.22141.43581.4001
F42.78912.22141.4001

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 103.121 O2 O3 F4 103.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability