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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-2732.664796
Energy at 298.15K-2732.665475
Nuclear repulsion energy622.930644
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 MP2/6-311G**
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' 696 661 0.00      
2 A1' 630 598 0.00      
3 A2" 767 729 155.41      
4 A2" 398 378 65.63      
5 E' 783 744 115.02      
5 E' 783 744 115.02      
6 E' 357 340 55.64      
6 E' 357 340 55.64      
7 E' 121 115 1.18      
7 E' 121 115 1.18      
8 E" 377 358 0.00      
8 E" 377 358 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2884.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2740.5 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 MP2/6-311G**
ABC
0.10268 0.08657 0.08657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.697 0.000
F3 1.470 -0.849 0.000
F4 -1.470 -0.849 0.000
F5 0.000 0.000 1.722
F6 0.000 0.000 -1.722

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.69721.69721.69721.72181.7218
F21.69722.93972.93972.41772.4177
F31.69722.93972.93972.41772.4177
F41.69722.93972.93972.41772.4177
F51.72182.41772.41772.41773.4436
F61.72182.41772.41772.41773.4436

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