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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-1354.958801
Energy at 298.15K-1354.963253
HF Energy-1354.003591
Nuclear repulsion energy640.035985
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 CISD/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 949 879 453.94      
2 A1 760 703 4.28      
3 A1 627 580 111.11      
4 A1 441 409 0.36      
5 B1 504 466 0.00      
6 B2 700 648 0.00      
7 B2 348 322 0.00      
8 E 1032 955 378.70      
8 E 1032 955 378.70      
9 E 582 539 23.23      
9 E 582 539 23.23      
10 E 446 413 2.36      
10 E 446 413 2.36      
11 E 274 253 0.07      
11 E 274 253 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4497.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4164.2 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 CISD/6-31G*
ABC
0.08873 0.06069 0.06069

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.249
Cl2 0.000 0.000 1.787
F3 0.000 1.581 -0.277
F4 1.581 0.000 -0.277
F5 0.000 -1.581 -0.277
F6 -1.581 0.000 -0.277
F7 0.000 0.000 -1.825

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.03621.58141.58141.58141.58141.5757
Cl22.03622.60022.60022.60022.60023.6119
F31.58142.60022.23613.16232.23612.2126
F41.58142.60022.23612.23613.16232.2126
F51.58142.60023.16232.23612.23612.2126
F61.58142.60022.23613.16232.23612.2126
F71.57573.61192.21262.21262.21262.2126

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 91.014 Cl2 S1 F4 91.014
Cl2 S1 F5 91.014 Cl2 S1 F6 91.014
Cl2 S1 F7 180.000 F3 S1 F4 89.982
F3 S1 F5 177.972 F3 S1 F6 89.982
F3 S1 F7 88.986 F4 S1 F5 89.982
F4 S1 F6 177.972 F4 S1 F7 88.986
F5 S1 F6 89.982 F5 S1 F7 88.986
F6 S1 F7 88.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability