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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-348.986820
Energy at 298.15K-348.987779
HF Energy-348.150978
Nuclear repulsion energy118.825362
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 MP2/6-31+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 1532 1441 223.21      
2 A 584 550 10.55      
3 A 257 241 38.12      
4 A 133 126 6.26      
5 B 608 572 9.59      
6 B 429 403 22.14      

Unscaled Zero Point Vibrational Energy (zpe) 1771.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1666.4 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 MP2/6-31+G**
ABC
0.63582 0.14856 0.12908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.508 1.562 -0.527
O2 0.508 0.287 0.593
O3 -0.508 -0.287 0.593
F4 -0.508 -1.562 -0.527

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.69792.38953.2861
O21.69791.16732.3895
O32.38951.16731.6979
F43.28612.38951.6979

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 111.678 O2 O3 F4 111.678
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