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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-349.172034
Energy at 298.15K-349.173655
HF Energy-348.235477
Nuclear repulsion energy128.735380
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 QCISD/6-31G(2df,p)
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 1049 994 2.30      
2 A 768 728 41.42      
3 A 504 477 1.84      
4 A 212 201 0.19      
5 B 838 794 69.85      
6 B 611 579 19.35      

Unscaled Zero Point Vibrational Energy (zpe) 1991.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1886.6 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 QCISD/6-31G(2df,p)
ABC
0.71288 0.18982 0.16566

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.602 1.259 -0.476
O2 0.602 0.275 0.535
O3 -0.602 -0.275 0.535
F4 -0.602 -1.259 -0.476

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.41052.19672.7910
O21.41051.32382.1967
O32.19671.32381.4105
F42.79102.19671.4105

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 106.868 O2 O3 F4 106.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability