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All results from a given calculation for PF5 (Phosphorus pentafluoride)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-839.929446
Energy at 298.15K 
HF Energy-838.365832
Nuclear repulsion energy407.206389
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVQZ
ABC
0.12424 0.10342 0.10342

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.543 0.000
F3 1.336 -0.771 0.000
F4 -1.336 -0.771 0.000
F5 0.000 0.000 1.583
F6 0.000 0.000 -1.583

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.54291.54291.54291.58261.5826
F21.54292.67242.67242.21022.2102
F31.54292.67242.67242.21022.2102
F41.54292.67242.67242.21022.2102
F51.58262.21022.21022.21023.1651
F61.58262.21022.21022.21023.1651

picture of Phosphorus pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 120.000 F2 P1 F4 120.000
F2 P1 F5 90.000 F2 P1 F6 90.000
F3 P1 F4 120.000 F3 P1 F5 90.000
F3 P1 F6 90.000 F4 P1 F5 90.000
F4 P1 F6 90.000 F5 P1 F6 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability