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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-125.882287
Energy at 298.15K-125.882432
Nuclear repulsion energy145.741316
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/CEP-121G
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' 587 573 0.00      
2 A1' 581 567 0.00      
3 A2" 687 670 105.31      
4 A2" 338 330 66.17      
5 E' 690 673 89.30      
5 E' 690 673 89.30      
6 E' 306 299 56.01      
6 E' 306 299 56.01      
7 E' 108 105 1.19      
7 E' 108 105 1.19      
8 E" 318 310 0.00      
8 E" 318 310 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2517.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2457.4 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 MP2/CEP-121G
ABC
0.09310 0.07917 0.07917

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.782 0.000
F3 1.544 -0.891 0.000
F4 -1.544 -0.891 0.000
F5 0.000 0.000 1.795
F6 0.000 0.000 -1.795

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.78241.78241.78241.79471.7947
F21.78243.08723.08722.52942.5294
F31.78243.08723.08722.52942.5294
F41.78243.08723.08722.52942.5294
F51.79472.52942.52942.52943.5895
F61.79472.52942.52942.52943.5895

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