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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-1354.286599
Energy at 298.15K-1354.289732
HF Energy-1353.626900
Nuclear repulsion energy587.215000
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 CID/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 851 796 290.14      
2 A1 643 601 0.08      
3 A1 486 454 129.01      
4 A1 328 307 1.81      
5 B1 360 337 0.00      
6 B2 627 586 0.00      
7 B2 252 236 0.00      
8 E 929 869 253.37      
8 E 929 869 253.37      
9 E 422 395 30.10      
9 E 422 395 30.10      
10 E 314 294 4.56      
10 E 314 294 4.56      
11 E 194 181 0.05      
11 E 194 181 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3632.4 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3397.1 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 CID/6-31G
ABC
0.07544 0.05061 0.05061

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.280
Cl2 0.000 0.000 1.977
F3 0.000 1.715 -0.313
F4 1.715 0.000 -0.313
F5 0.000 -1.715 -0.313
F6 -1.715 0.000 -0.313
F7 0.000 0.000 -1.983

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.25731.71511.71511.71511.71511.7025
Cl22.25732.86132.86132.86132.86133.9598
F31.71512.86132.42513.42962.42512.3931
F41.71512.86132.42512.42513.42962.3931
F51.71512.86133.42962.42512.42512.3931
F61.71512.86132.42513.42962.42512.3931
F71.70253.95982.39312.39312.39312.3931

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 91.107 Cl2 S1 F4 91.107
Cl2 S1 F5 91.107 Cl2 S1 F6 91.107
Cl2 S1 F7 180.000 F3 S1 F4 89.979
F3 S1 F5 177.785 F3 S1 F6 89.979
F3 S1 F7 88.893 F4 S1 F5 89.979
F4 S1 F6 177.785 F4 S1 F7 88.893
F5 S1 F6 89.979 F5 S1 F7 88.893
F6 S1 F7 88.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability