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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-1356.068863
Energy at 298.15K-1356.073113
HF Energy-1354.311766
Nuclear repulsion energy635.858825
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 MP4/cc-pVTZ
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 862 835        
2 A1 701 680        
3 A1 399 387        
4 B1 494 479        
5 B2 569 551        
6 B2 569 551        
7 B2 433 420        
8 B2 433 420        
8 B2 334 323        
9 B2 265 256        
9 B2 264 256        
10 E 925 896        
10 E 925 896        
11 E 632 613        
11 E 595 577        

Unscaled Zero Point Vibrational Energy (zpe) 4199.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4070.3 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 MP4/cc-pVTZ
ABC
0.08815 0.05961 0.05961

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.262
Cl2 0.000 0.000 1.811
F3 0.000 1.586 -0.278
F4 1.586 0.000 -0.278
F5 0.000 -1.586 -0.278
F6 -1.586 0.000 -0.278
F7 0.000 0.000 -1.841

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07301.58651.58651.58651.58651.5794
Cl22.07302.62342.62342.62342.62343.6524
F31.58652.62342.24353.17272.24352.2269
F41.58652.62342.24352.24353.17272.2269
F51.58652.62343.17272.24352.24352.2269
F61.58652.62342.24353.17272.24352.2269
F71.57943.65242.22692.22692.22692.2269

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 90.596 Cl2 S1 F4 90.596
Cl2 S1 F5 90.596 Cl2 S1 F6 90.596
Cl2 S1 F7 180.000 F3 S1 F4 89.994
F3 S1 F5 178.809 F3 S1 F6 89.994
F3 S1 F7 89.404 F4 S1 F5 89.994
F4 S1 F6 178.809 F4 S1 F7 89.404
F5 S1 F6 89.994 F5 S1 F7 89.404
F6 S1 F7 89.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability