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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-2730.242649
Energy at 298.15K-2730.243495
HF Energy-2729.251399
Nuclear repulsion energy626.152071
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 MP2/6-31G*
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' 772 728 0.00      
2 A1' 708 668 0.00      
3 A2" 832 785 153.46      
4 A2" 402 379 58.19      
5 E' 882 831 109.97      
5 E' 882 831 109.97      
6 E' 356 336 51.21      
6 E' 356 336 51.21      
7 E' 137 129 0.10      
7 E' 137 129 0.10      
8 E" 378 357 0.00      
8 E" 378 357 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3110.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2933.3 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 MP2/6-31G*
ABC
0.10379 0.08745 0.08745

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.834 0.000
F3 1.588 -0.917 0.000
F4 -1.588 -0.917 0.000
F5 0.000 0.000 1.922
F6 0.000 0.000 -1.922

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.83411.83411.83411.92201.9220
F21.83413.17673.17672.65672.6567
F31.83413.17673.17672.65672.6567
F41.83413.17673.17672.65672.6567
F51.92202.65672.65672.65673.8440
F61.92202.65672.65672.65673.8440

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