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All results from a given calculation for AsF5 (Arsenic pentafluoride)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2730.762432
Energy at 298.15K-2730.763463
Nuclear repulsion energy638.607719
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/6-31G(2df,p)
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' 808 765 0.00      
2 A1' 720 682 0.00      
3 A2" 885 838 164.17      
4 A2" 425 403 59.19      
5 E' 898 851 118.53      
5 E' 898 851 118.53      
6 E' 394 373 49.72      
6 E' 394 373 49.72      
7 E' 120 114 0.92      
7 E' 120 114 0.92      
8 E" 415 393 0.00      
8 E" 415 393 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3246.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3075.2 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/6-31G(2df,p)
ABC
0.10737 0.09118 0.09118

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.660 0.000
F3 1.437 -0.830 0.000
F4 -1.437 -0.830 0.000
F5 0.000 0.000 1.673
F6 0.000 0.000 -1.673

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.65971.65971.65971.67321.6732
F21.65972.87472.87472.35682.3568
F31.65972.87472.87472.35682.3568
F41.65972.87472.87472.35682.3568
F51.67322.35682.35682.35683.3464
F61.67322.35682.35682.35683.3464

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