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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-2718.705409
Energy at 298.15K-2718.706327
Nuclear repulsion energy628.334512
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 MP2/3-21G
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' 785 750 0.00      
2 A1' 734 700 0.00      
3 A2" 866 826 103.37      
4 A2" 390 373 84.13      
5 E' 909 868 78.08      
5 E' 909 868 78.08      
6 E' 358 342 76.15      
6 E' 358 342 76.15      
7 E' 150 143 0.01      
7 E' 150 143 0.01      
8 E" 363 347 0.00      
8 E" 363 347 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3167.9 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3023.8 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 MP2/3-21G
ABC
0.10446 0.08808 0.08808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.683 0.000
F3 1.457 -0.841 0.000
F4 -1.457 -0.841 0.000
F5 0.000 0.000 1.707
F6 0.000 0.000 -1.707

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.68271.68271.68271.70691.7069
F21.68272.91452.91452.39692.3969
F31.68272.91452.91452.39692.3969
F41.68272.91452.91452.39692.3969
F51.70692.39692.39692.39693.4138
F61.70692.39692.39692.39693.4138

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