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: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-2733.158971
Energy at 298.15K-2733.159973
Nuclear repulsion energy635.979662
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 CCD/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 A1' 782 730 0.00      
2 A1' 685 640 0.00      
3 A2" 837 781 186.76      
4 A2" 417 389 69.71      
5 E' 862 805 131.77      
5 E' 862 805 131.77      
6 E' 385 360 56.56      
6 E' 385 360 56.56      
7 E' 138 129 0.45      
7 E' 138 129 0.45      
8 E" 402 375 0.00      
8 E" 402 375 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3147.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2938.9 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 CCD/cc-pVTZ
ABC
0.10707 0.09021 0.09021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.662 0.000
F3 1.439 -0.831 0.000
F4 -1.439 -0.831 0.000
F5 0.000 0.000 1.687
F6 0.000 0.000 -1.687

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.66201.66201.66201.68701.6870
F21.66202.87872.87872.36822.3682
F31.66202.87872.87872.36822.3682
F41.66202.87872.87872.36822.3682
F51.68702.36822.36822.36823.3741
F61.68702.36822.36822.36823.3741

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