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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-349.406890
Energy at 298.15K-349.408270
HF Energy-348.335585
Nuclear repulsion energy125.440157
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 CCSD(T)/cc-pVTZ
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 1095 1067        
2 A 632 616        
3 A 400 390        
4 A 208 203        
5 B 707 689        
6 B 530 517        

Unscaled Zero Point Vibrational Energy (zpe) 1785.3 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1740.3 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 CCSD(T)/cc-pVTZ
ABC
0.69542 0.17516 0.15310

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.564 1.373 -0.493
O2 0.564 0.269 0.555
O3 -0.564 -0.269 0.555
F4 -0.564 -1.373 -0.493

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.52192.25112.9690
O21.52191.25042.2511
O32.25111.25041.5219
F42.96902.25111.5219

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 108.180 O2 O3 F4 108.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability