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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-895.532352
Energy at 298.15K-895.535752
HF Energy-894.517855
Nuclear repulsion energy413.159112
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 928 870 152.57      
2 A1 684 641 8.43      
3 A1 545 511 38.94      
4 B1 454 425 0.00      
5 B2 647 607 0.00      
6 B2 233 218 0.00      
7 E 929 871 443.56      
7 E 929 871 443.56      
8 E 512 480 8.58      
8 E 512 480 8.58      
9 E 350 329 0.37      
9 E 350 329 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 3536.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3316.1 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
0.11966 0.11966 0.08462

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 0.210
F2 0.000 0.000 -1.362
F3 0.000 1.619 0.247
F4 -1.619 0.000 0.247
F5 0.000 -1.619 0.247
F6 1.619 0.000 0.247

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57211.61951.61951.61951.6195
F21.57212.28232.28232.28232.2823
F31.61952.28232.28973.23822.2897
F41.61952.28232.28972.28973.2382
F51.61952.28233.23822.28972.2897
F61.61952.28232.28973.23822.2897

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 91.287 F2 S1 F4 91.287
F2 S1 F5 91.287 F2 S1 F6 91.287
F3 S1 F4 89.971 F3 S1 F5 177.425
F3 S1 F6 89.971 F4 S1 F5 89.971
F4 S1 F6 177.425 F5 S1 F6 89.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability