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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-349.269957
Energy at 298.15K-349.270966
HF Energy-348.283196
Nuclear repulsion energy120.077004
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=FULL/TZVP
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 1516 1444 219.53      
2 A 603 575 12.75      
3 A 255 243 38.23      
4 A 136 130 7.93      
5 B 630 601 7.75      
6 B 446 425 22.43      

Unscaled Zero Point Vibrational Energy (zpe) 1793.5 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1708.6 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=FULL/TZVP
ABC
0.64823 0.15177 0.13172

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.501 1.546 -0.523
O2 0.501 0.287 0.588
O3 -0.501 -0.287 0.588
F4 -0.501 -1.546 -0.523

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.68022.36633.2513
O21.68021.15442.3663
O32.36631.15441.6802
F43.25132.36631.6802

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 111.854 O2 O3 F4 111.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability