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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-894.930119
Energy at 298.15K-894.932865
HF Energy-894.216616
Nuclear repulsion energy381.053930
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 CCD/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 971 931 123.02      
2 A1 600 576 1.50      
3 A1 362 347 59.69      
4 B1 320 307 0.00      
5 B2 3164 3036 0.00      
6 B2 250 240 0.00      
7 E 902 865 571.30      
7 E 902 865 571.30      
8 E 371 356 8.39      
8 E 371 356 8.39      
9 E 244 234 0.07      
9 E 244 234 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4350.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4174.1 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 CCD/6-31G
ABC
0.10201 0.10201 0.07156

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.225
F2 0.000 0.000 -1.460
F3 0.000 1.761 0.265
F4 -1.761 0.000 0.265
F5 0.000 -1.761 0.265
F6 1.761 0.000 0.265

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.68511.76111.76111.76111.7611
F21.68512.46522.46522.46522.4652
F31.76112.46522.48993.52132.4899
F41.76112.46522.48992.48993.5213
F51.76112.46523.52132.48992.4899
F61.76112.46522.48993.52132.4899

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 91.316 F2 S1 F4 91.316
F2 S1 F5 91.316 F2 S1 F6 91.316
F3 S1 F4 89.970 F3 S1 F5 177.369
F3 S1 F6 89.970 F4 S1 F5 89.970
F4 S1 F6 177.369 F5 S1 F6 89.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability