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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-2732.471185
Energy at 298.15K-2732.472079
Nuclear repulsion energy632.372746
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/6-311G*
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' 753 699 0.00      
2 A1' 665 618 0.00      
3 A2" 815 757 180.86      
4 A2" 418 388 77.70      
5 E' 836 777 130.81      
5 E' 836 777 130.81      
6 E' 377 350 67.89      
6 E' 377 350 67.89      
7 E' 132 123 1.45      
7 E' 132 123 1.45      
8 E" 398 370 0.00      
8 E" 398 370 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3068.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2851.2 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/6-311G*
ABC
0.10593 0.08917 0.08917

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.671 0.000
F3 1.447 -0.835 0.000
F4 -1.447 -0.835 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
As11.67101.67101.67101.69751.6975
F21.67102.89422.89422.38192.3819
F31.67102.89422.89422.38192.3819
F41.67102.89422.89422.38192.3819
F51.69752.38192.38192.38193.3950
F61.69752.38192.38192.38193.3950

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