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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-349.015999
Energy at 298.15K-349.017110
HF Energy-348.202289
Nuclear repulsion energy123.533391
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/cc-pVDZ
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 1184 1128 68.53      
2 A 612 583 20.19      
3 A 283 269 41.17      
4 A 151 144 15.98      
5 B 672 640 34.89      
6 B 489 466 55.79      

Unscaled Zero Point Vibrational Energy (zpe) 1695.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1615.2 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/cc-pVDZ
ABC
0.66976 0.16786 0.14570

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.539 1.430 -0.508
O2 0.539 0.274 0.571
O3 -0.539 -0.274 0.571
F4 -0.539 -1.430 -0.508

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.58132.28693.0561
O21.58131.20972.2869
O32.28691.20971.5813
F43.05612.28691.5813

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 109.323 O2 O3 F4 109.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability