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

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-896.087482
Energy at 298.15K-896.090624
HF Energy-894.641450
Nuclear repulsion energy410.057235
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 MP4=FULL/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 854 821        
2 B1 435 418        
3 B2 601 578        
4 B2 566 544        
5 B2 521 501        
6 B2 222 213        
7 E 812 781        
7 E 812 781        
8 E 493 474        
8 E 493 474        
9 E 337 324        
9 E 337 324        

Unscaled Zero Point Vibrational Energy (zpe) 3239.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 3115.2 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 MP4=FULL/6-311G**
ABC
0.11783 0.11783 0.08316

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.202
F2 0.000 0.000 -1.368
F3 0.000 1.633 0.252
F4 -1.633 0.000 0.252
F5 0.000 -1.633 0.252
F6 1.633 0.000 0.252

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57061.63401.63401.63401.6340
F21.57062.30072.30072.30072.3007
F31.63402.30072.30983.26652.3098
F41.63402.30072.30982.30983.2665
F51.63402.30073.26652.30982.3098
F61.63402.30072.30983.26652.3098

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 91.742 F2 S1 F4 91.742
F2 S1 F5 91.742 F2 S1 F6 91.742
F3 S1 F4 89.947 F3 S1 F5 176.515
F3 S1 F6 89.947 F4 S1 F5 89.947
F4 S1 F6 176.515 F5 S1 F6 89.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability