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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-2730.080429
Energy at 298.15K-2730.081460
Nuclear repulsion energy633.595092
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 CID/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' 820 757 0.00      
2 A1' 739 683 0.00      
3 A2" 874 807 175.37      
4 A2" 421 389 67.22      
5 E' 927 856 124.04      
5 E' 927 856 124.04      
6 E' 373 345 60.80      
6 E' 373 345 60.80      
7 E' 147 135 0.13      
7 E' 147 135 0.13      
8 E" 397 367 0.00      
8 E" 397 367 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3269.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3020.4 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 CID/6-31G*
ABC
0.10635 0.08951 0.08951

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.668 0.000
F3 1.444 -0.834 0.000
F4 -1.444 -0.834 0.000
F5 0.000 0.000 1.694
F6 0.000 0.000 -1.694

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.66771.66771.66771.69431.6943
F21.66772.88852.88852.37742.3774
F31.66772.88852.88852.37742.3774
F41.66772.88852.88852.37742.3774
F51.69432.37742.37742.37743.3887
F61.69432.37742.37742.37743.3887

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