return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-895.817437
Energy at 298.15K-895.820788
HF Energy-894.645988
Nuclear repulsion energy414.707174
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/6-311G*
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 898 858 174.27      
2 A1 636 608 10.75      
3 A1 555 530 47.06      
4 B1 458 438 0.00      
5 B2 596 569 0.00      
6 B2 237 227 0.00      
7 E 854 816 498.14      
7 E 854 816 498.14      
8 E 522 498 6.36      
8 E 522 498 6.36      
9 E 355 339 0.22      
9 E 355 339 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 3421.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3267.8 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 CCD/6-311G*
ABC
0.12052 0.12052 0.08514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

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 -1.355
F3 0.000 1.614 0.249
F4 -1.614 0.000 0.249
F5 0.000 -1.614 0.249
F6 1.614 0.000 0.249

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.55771.61471.61471.61471.6147
F21.55772.27512.27512.27512.2751
F31.61472.27512.28273.22822.2827
F41.61472.27512.28272.28273.2282
F51.61472.27513.22822.28272.2827
F61.61472.27512.28273.22822.2827

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 91.621 F2 S1 F4 91.621
F2 S1 F5 91.621 F2 S1 F6 91.621
F3 S1 F4 89.954 F3 S1 F5 176.758
F3 S1 F6 89.954 F4 S1 F5 89.954
F4 S1 F6 176.758 F5 S1 F6 89.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability