return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-349.152438
Energy at 298.15K-349.153965
HF Energy-348.300630
Nuclear repulsion energy127.320430
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/6-311G**
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 1036 989 6.18      
2 A 688 657 43.50      
3 A 470 449 7.60      
4 A 216 206 0.36      
5 B 765 730 61.43      
6 B 578 552 32.90      

Unscaled Zero Point Vibrational Energy (zpe) 1876.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1790.7 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/6-311G**
ABC
0.71332 0.18271 0.16010

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.585 1.318 -0.483
O2 0.585 0.266 0.544
O3 -0.585 -0.266 0.544
F4 -0.585 -1.318 -0.483

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.47102.22122.8849
O21.47101.28512.2212
O32.22121.28511.4710
F42.88492.22121.4710

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.209 O2 O3 F4 107.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability