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All results from a given calculation for SF5Cl (sulfur chloropentafluoride)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1355.211781
Energy at 298.15K-1355.215840
HF Energy-1353.997266
Nuclear repulsion energy629.956365
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 CCSD(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 883 850        
2 A1 702 676        
3 A1 581 559        
4 A1 391 376        
5 B1 468 451        
6 B2 656 631        
7 B2 320 308        
8 E 967 931        
8 E 967 931        
9 E 540 520        
9 E 540 520        
10 E 413 398        
10 E 413 398        
11 E 251 241        
11 E 251 241        

Unscaled Zero Point Vibrational Energy (zpe) 4172.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4014.2 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 CCSD(T)/6-31G*
ABC
0.08598 0.05879 0.05879

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.254
Cl2 0.000 0.000 1.816
F3 0.000 1.606 -0.281
F4 1.606 0.000 -0.281
F5 0.000 -1.606 -0.281
F6 -1.606 0.000 -0.281
F7 0.000 0.000 -1.854

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07011.60651.60651.60651.60651.6001
Cl22.07012.64202.64202.64202.64203.6702
F31.60652.64202.27163.21252.27162.2479
F41.60652.64202.27162.27163.21252.2479
F51.60652.64203.21252.27162.27162.2479
F61.60652.64202.27163.21252.27162.2479
F71.60013.67022.24792.24792.24792.2479

picture of sulfur chloropentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 F3 90.982 Cl2 S1 F4 90.982
Cl2 S1 F5 90.982 Cl2 S1 F6 90.982
Cl2 S1 F7 180.000 F3 S1 F4 89.983
F3 S1 F5 178.036 F3 S1 F6 89.983
F3 S1 F7 89.018 F4 S1 F5 89.983
F4 S1 F6 178.036 F4 S1 F7 89.018
F5 S1 F6 89.983 F5 S1 F7 89.018
F6 S1 F7 89.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability