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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-2729.581414
Energy at 298.15K-2729.582081
Nuclear repulsion energy611.306919
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 QCISD/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' 703 677 0.00      
2 A1' 678 653 0.00      
3 A2" 809 780 111.03      
4 A2" 374 361 80.26      
5 E' 827 797 82.33      
5 E' 827 797 82.33      
6 E' 339 327 73.27      
6 E' 339 327 73.27      
7 E' 139 134 0.24      
7 E' 139 134 0.24      
8 E" 352 339 0.00      
8 E" 352 339 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2938.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2831.6 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 QCISD/6-31G
ABC
0.09854 0.08349 0.08349

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.732 0.000
F3 1.500 -0.866 0.000
F4 -1.500 -0.866 0.000
F5 0.000 0.000 1.750
F6 0.000 0.000 -1.750

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.73251.73251.73251.75001.7500
F21.73253.00073.00072.46252.4625
F31.73253.00073.00072.46252.4625
F41.73253.00073.00072.46252.4625
F51.75002.46252.46252.46253.5000
F61.75002.46252.46252.46253.5000

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