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 AsF5 (Arsenic pentafluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-2733.339341
Energy at 298.15K 
Nuclear repulsion energy634.182834
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)=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.667 0.000
F3 1.444 -0.833 0.000
F4 -1.444 -0.833 0.000
F5 0.000 0.000 1.692
F6 0.000 0.000 -1.692

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.66681.66681.66681.69161.6916
F21.66682.88702.88702.37482.3748
F31.66682.88702.88702.37482.3748
F41.66682.88702.88702.37482.3748
F51.69162.37482.37482.37483.3832
F61.69162.37482.37482.37483.3832

picture of Arsenic pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 As1 F3 120.000 F2 As1 F4 120.000
F2 As1 F5 90.000 F2 As1 F6 90.000
F3 As1 F4 120.000 F3 As1 F5 90.000
F3 As1 F6 90.000 F4 As1 F5 90.000
F4 As1 F6 90.000 F5 As1 F6 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability