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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-895.570896
Energy at 298.15K-895.574104
HF Energy-894.514751
Nuclear repulsion energy410.220066
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 QCISD(T)/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 903 866        
2 A1 651 625        
3 A1 520 499        
4 B1 435 418        
5 B2 624 598        
6 B2 220 211        
7 E 890 854        
7 E 890 854        
8 E 489 469        
8 E 489 469        
9 E 335 321        
9 E 335 321        

Unscaled Zero Point Vibrational Energy (zpe) 3390.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3252.4 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 QCISD(T)/6-31G*
ABC
0.11800 0.11800 0.08335

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.211
F2 0.000 0.000 -1.369
F3 0.000 1.631 0.248
F4 -1.631 0.000 0.248
F5 0.000 -1.631 0.248
F6 1.631 0.000 0.248

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.58051.63181.63181.63181.6318
F21.58052.29742.29742.29742.2974
F31.63182.29742.30713.26272.3071
F41.63182.29742.30712.30713.2627
F51.63182.29743.26272.30712.3071
F61.63182.29742.30713.26272.3071

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 91.303 F2 S1 F4 91.303
F2 S1 F5 91.303 F2 S1 F6 91.303
F3 S1 F4 89.970 F3 S1 F5 177.393
F3 S1 F6 89.970 F4 S1 F5 89.970
F4 S1 F6 177.393 F5 S1 F6 89.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability