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

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-895.543092
Energy at 298.15K-895.546345
HF Energy-894.509348
Nuclear repulsion energy410.528948
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 ROMP2/6-31G**
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 909 909        
2 A1 526 526        
3 B1 441 441        
4 B2 219 219        
5 E 892 892        
6 E 892 892        
7 E 654 654        
7 E 626 626        
8 E 495 495        
8 E 494 494        
9 E 338 338        
9 E 338 338        

Unscaled Zero Point Vibrational Energy (zpe) 3411.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3411.5 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 ROMP2/6-31G**
ABC
0.11815 0.11815 0.08349

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

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 1.630 0.249
F4 -1.630 0.000 0.249
F5 0.000 -1.630 0.249
F6 1.630 0.000 0.249

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57851.63051.63051.63051.6305
F21.57852.29672.29672.29672.2967
F31.63052.29672.30523.26012.3052
F41.63052.29672.30522.30523.2601
F51.63052.29673.26012.30522.3052
F61.63052.29672.30523.26012.3052

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 91.388 F2 S1 F4 91.388
F2 S1 F5 91.388 F2 S1 F6 91.388
F3 S1 F4 89.966 F3 S1 F5 177.224
F3 S1 F6 89.966 F4 S1 F5 89.966
F4 S1 F6 177.224 F5 S1 F6 89.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability