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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-2733.171288
Energy at 298.15K-2733.172265
Nuclear repulsion energy635.175617
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 CCSD/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' 777 731 0.00      
2 A1' 681 641 0.00      
3 A2" 832 783 182.50      
4 A2" 415 390 68.22      
5 E' 856 806 129.04      
5 E' 856 806 129.04      
6 E' 383 360 55.10      
6 E' 383 360 55.10      
7 E' 137 129 0.44      
7 E' 137 129 0.44      
8 E" 400 376 0.00      
8 E" 400 376 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3126.9 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2943.0 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 CCSD/cc-pVTZ
ABC
0.10678 0.08999 0.08999

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.664 0.000
F3 1.441 -0.832 0.000
F4 -1.441 -0.832 0.000
F5 0.000 0.000 1.689
F6 0.000 0.000 -1.689

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.66431.66431.66431.68901.6890
F21.66432.88262.88262.37122.3712
F31.66432.88262.88262.37122.3712
F41.66432.88262.88262.37122.3712
F51.68902.37122.37122.37123.3779
F61.68902.37122.37122.37123.3779

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