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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2730.333901
Energy at 298.15K-2730.334750
Nuclear repulsion energy626.362222
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/6-31+G**
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' 756 715 0.00      
2 A1' 669 632 0.00      
3 A2" 791 748 189.10      
4 A2" 406 384 67.16      
5 E' 860 813 130.28      
5 E' 860 813 130.28      
6 E' 358 338 53.57      
6 E' 358 338 53.57      
7 E' 142 134 0.00      
7 E' 142 134 0.00      
8 E" 381 360 0.00      
8 E" 381 360 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3051.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2885.0 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 QCISD/6-31+G**
ABC
0.10428 0.08735 0.08735

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.000
F2 0.000 1.684 0.000
F3 1.459 -0.842 0.000
F4 -1.459 -0.842 0.000
F5 0.000 0.000 1.718
F6 0.000 0.000 -1.718

Atom - Atom Distances (Å)
  As1 F2 F3 F4 F5 F6
As11.68421.68421.68421.71811.7181
F21.68422.91702.91702.40592.4059
F31.68422.91702.91702.40592.4059
F41.68422.91702.91702.40592.4059
F51.71812.40592.40592.40593.4363
F61.71812.40592.40592.40593.4363

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