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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-2732.658010
Energy at 298.15K-2732.658712
Nuclear repulsion energy625.038339
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/6-311G*
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' 705 675 0.00      
2 A1' 636 609 0.00      
3 A2" 776 743 156.39      
4 A2" 401 384 68.38      
5 E' 793 759 112.63      
5 E' 793 759 112.63      
6 E' 360 345 58.39      
6 E' 360 345 58.39      
7 E' 124 119 1.27      
7 E' 124 119 1.27      
8 E" 380 364 0.00      
8 E" 380 364 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2915.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2791.4 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 QCISD/6-311G*
ABC
0.10342 0.08714 0.08714

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.691 0.000
F3 1.465 -0.846 0.000
F4 -1.465 -0.846 0.000
F5 0.000 0.000 1.717
F6 0.000 0.000 -1.717

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.69111.69111.69111.71651.7165
F21.69112.92912.92912.40972.4097
F31.69112.92912.92912.40972.4097
F41.69112.92912.92912.40972.4097
F51.71652.40972.40972.40973.4331
F61.71652.40972.40972.40973.4331

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