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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-348.990729
Energy at 298.15K-348.992015
HF Energy-348.193213
Nuclear repulsion energy124.186589
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 MP4/6-31G*
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 998 953        
2 A 599 572        
3 A 393 375        
4 A 197 188        
5 B 694 663        
6 B 519 495        

Unscaled Zero Point Vibrational Energy (zpe) 1700.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1623.3 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 MP4/6-31G*
ABC
0.67142 0.17389 0.15181

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.586 1.363 -0.500
O2 0.586 0.266 0.562
O3 -0.586 -0.266 0.562
F4 -0.586 -1.363 -0.500

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.52762.27102.9682
O21.52761.28742.2710
O32.27101.28741.5276
F42.96822.27101.5276

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.256 O2 O3 F4 107.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability