return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-2732.475452
Energy at 298.15K-2732.476340
Nuclear repulsion energy632.137718
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 CISD/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' 751 695 0.00      
2 A1' 664 614 0.00      
3 A2" 813 753 180.00      
4 A2" 417 386 77.37      
5 E' 835 772 130.15      
5 E' 835 772 130.15      
6 E' 377 348 67.53      
6 E' 377 348 67.53      
7 E' 132 122 1.43      
7 E' 132 122 1.43      
8 E" 397 368 0.00      
8 E" 397 368 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3063.6 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2834.7 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 CISD/6-311G*
ABC
0.10585 0.08910 0.08910

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.672 0.000
F3 1.448 -0.836 0.000
F4 -1.448 -0.836 0.000
F5 0.000 0.000 1.698
F6 0.000 0.000 -1.698

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.67161.67161.67161.69811.6981
F21.67162.89532.89532.38282.3828
F31.67162.89532.89532.38282.3828
F41.67162.89532.89532.38282.3828
F51.69812.38282.38282.38283.3962
F61.69812.38282.38282.38283.3962

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