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All results from a given calculation for SF5 (Sulfur 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 C4V 2A1
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-896.242417
Energy at 298.15K-896.245958
HF Energy-894.785783
Nuclear repulsion energy419.138511
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 932 877 159.60      
2 A1 674 635 13.62      
3 A1 576 543 34.73      
4 B1 476 448 0.00      
5 B2 626 589 0.00      
6 B2 250 235 0.00      
7 E 887 835 486.12      
7 E 887 835 486.12      
8 E 541 509 4.88      
8 E 541 509 4.88      
9 E 369 348 0.09      
9 E 369 348 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 3564.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3354.8 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
0.12313 0.12313 0.08700

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.203
F2 0.000 0.000 -1.341
F3 0.000 1.597 0.245
F4 -1.597 0.000 0.245
F5 0.000 -1.597 0.245
F6 1.597 0.000 0.245

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.54381.59731.59731.59731.5973
F21.54382.25042.25042.25042.2504
F31.59732.25042.25823.19362.2582
F41.59732.25042.25822.25823.1936
F51.59732.25043.19362.25822.2582
F61.59732.25042.25823.19362.2582

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 91.505 F2 S1 F4 91.505
F2 S1 F5 91.505 F2 S1 F6 91.505
F3 S1 F4 89.960 F3 S1 F5 176.990
F3 S1 F6 89.960 F4 S1 F5 89.960
F4 S1 F6 176.990 F5 S1 F6 89.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability