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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2733.182309
Energy at 298.15K-2733.183203
Nuclear repulsion energy631.928426
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/cc-pVTZ
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' 754 716 0.00      
2 A1' 667 633 0.00      
3 A2" 812 771 176.25      
4 A2" 407 387 64.15      
5 E' 835 793 126.19      
5 E' 835 793 126.19      
6 E' 376 357 51.12      
6 E' 376 357 51.12      
7 E' 133 126 0.39      
7 E' 133 126 0.39      
8 E" 392 372 0.00      
8 E" 392 372 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3055.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2901.4 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/cc-pVTZ
ABC
0.10564 0.08910 0.08910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.673 0.000
F3 1.449 -0.837 0.000
F4 -1.449 -0.837 0.000
F5 0.000 0.000 1.697
F6 0.000 0.000 -1.697

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.67331.67331.67331.69701.6970
F21.67332.89822.89822.38322.3832
F31.67332.89822.89822.38322.3832
F41.67332.89822.89822.38322.3832
F51.69702.38322.38322.38323.3939
F61.69702.38322.38322.38323.3939

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