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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-348.744448
Energy at 298.15K-348.745587
HF Energy-348.197658
Nuclear repulsion energy118.217159
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/LANL2DZ
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 774 745 0.13      
2 A 562 542 18.59      
3 A 383 369 2.13      
4 A 182 175 0.35      
5 B 705 679 18.43      
6 B 469 451 9.89      

Unscaled Zero Point Vibrational Energy (zpe) 1537.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1480.6 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/LANL2DZ
ABC
0.61306 0.15830 0.13907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.647 1.402 -0.519
O2 0.647 0.281 0.584
O3 -0.647 -0.281 0.584
F4 -0.647 -1.402 -0.519

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.57272.39173.0882
O21.57271.40972.3917
O32.39171.40971.5727
F43.08822.39171.5727

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.500 O2 O3 F4 106.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability