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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-895.541319
Energy at 298.15K-895.544662
HF Energy-894.516198
Nuclear repulsion energy411.496403
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 MP2/6-31G**
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 909 851 149.56      
2 A1 684 640 10.08      
3 A1 533 499 35.49      
4 B1 447 419 0.00      
5 B2 640 599 0.00      
6 B2 227 213 0.00      
7 E 930 871 450.21      
7 E 930 871 450.21      
8 E 502 470 8.81      
8 E 502 470 8.81      
9 E 345 323 0.41      
9 E 345 323 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3497.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3275.0 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 MP2/6-31G**
ABC
0.11864 0.11864 0.08400

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 -1.369
F3 0.000 1.625 0.249
F4 -1.625 0.000 0.249
F5 0.000 -1.625 0.249
F6 1.625 0.000 0.249

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57951.62551.62551.62551.6255
F21.57952.29362.29362.29362.2936
F31.62552.29362.29813.25012.2981
F41.62552.29362.29812.29813.2501
F51.62552.29363.25012.29812.2981
F61.62552.29362.29813.25012.2981

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 91.378 F2 S1 F4 91.378
F2 S1 F5 91.378 F2 S1 F6 91.378
F3 S1 F4 89.967 F3 S1 F5 177.245
F3 S1 F6 89.967 F4 S1 F5 89.967
F4 S1 F6 177.245 F5 S1 F6 89.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability