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

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 1A1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-1355.213648
Energy at 298.15K-1355.217698
HF Energy-1353.997039
Nuclear repulsion energy629.732074
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 882 846        
2 A1 701 672        
3 A1 580 556        
4 A1 390 374        
5 B1 467 448        
6 B2 655 629        
7 B2 320 307        
8 E 966 926        
8 E 966 926        
9 E 539 517        
9 E 539 517        
10 E 413 396        
10 E 413 396        
11 E 250 240        
11 E 250 240        

Unscaled Zero Point Vibrational Energy (zpe) 4165.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3995.6 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
0.08591 0.05875 0.05875

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 -0.254
Cl2 0.000 0.000 1.817
F3 0.000 1.607 -0.281
F4 1.607 0.000 -0.281
F5 0.000 -1.607 -0.281
F6 -1.607 0.000 -0.281
F7 0.000 0.000 -1.855

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07061.60721.60721.60721.60721.6008
Cl22.07062.64282.64282.64282.64283.6714
F31.60722.64282.27253.21382.27252.2488
F41.60722.64282.27252.27253.21382.2488
F51.60722.64283.21382.27252.27252.2488
F61.60722.64282.27253.21382.27252.2488
F71.60083.67142.24882.24882.24882.2488

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 90.984 Cl2 S1 F4 90.984
Cl2 S1 F5 90.984 Cl2 S1 F6 90.984
Cl2 S1 F7 180.000 F3 S1 F4 89.983
F3 S1 F5 178.033 F3 S1 F6 89.983
F3 S1 F7 89.016 F4 S1 F5 89.983
F4 S1 F6 178.033 F4 S1 F7 89.016
F5 S1 F6 89.983 F5 S1 F7 89.016
F6 S1 F7 89.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability