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All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-349.058569
Energy at 298.15K-349.059603
HF Energy-348.182933
Nuclear repulsion energy120.260232
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-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 1286 1259        
2 A 572 560        
3 A 301 295        
4 A 165 162        
5 B 590 578        
6 B 418 409        

Unscaled Zero Point Vibrational Energy (zpe) 1666.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1630.7 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 CCSD(T)/cc-pVDZ
ABC
0.63398 0.15775 0.13679

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.540 1.487 -0.523
O2 0.540 0.277 0.589
O3 -0.540 -0.277 0.589
F4 -0.540 -1.487 -0.523

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.64352.34823.1636
O21.64351.21412.3482
O32.34821.21411.6435
F43.16362.34821.6435

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 109.600 O2 O3 F4 109.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability