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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1355.553722
Energy at 298.15K-1355.557610
HF Energy-1354.103329
Nuclear repulsion energy620.820203
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 MP4/6-31G*
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 874 854        
2 A1 694 678        
3 A1 575 561        
4 A1 387 378        
5 B1 463 452        
6 B2 648 633        
7 B2 316 309        
8 E 957 935        
8 E 957 935        
9 E 534 522        
9 E 534 522        
10 E 409 400        
10 E 409 400        
11 E 248 242        
11 E 248 242        

Unscaled Zero Point Vibrational Energy (zpe) 4125.9 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4030.5 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/aug-cc-pVDZ
ABC
0.08335 0.05719 0.05719

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.257
Cl2 0.000 0.000 1.838
F3 0.000 1.631 -0.283
F4 1.631 0.000 -0.283
F5 0.000 -1.631 -0.283
F6 -1.631 0.000 -0.283
F7 0.000 0.000 -1.883

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.09471.63161.63161.63161.63161.6259
Cl22.09472.67552.67552.67552.67553.7206
F31.63162.67552.30723.26292.30722.2851
F41.63162.67552.30722.30723.26292.2851
F51.63162.67553.26292.30722.30722.2851
F61.63162.67552.30723.26292.30722.2851
F71.62593.72062.28512.28512.28512.2851

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 90.906 Cl2 S1 F4 90.906
Cl2 S1 F5 90.906 Cl2 S1 F6 90.906
Cl2 S1 F7 180.000 F3 S1 F4 89.986
F3 S1 F5 178.188 F3 S1 F6 89.986
F3 S1 F7 89.094 F4 S1 F5 89.986
F4 S1 F6 178.188 F4 S1 F7 89.094
F5 S1 F6 89.986 F5 S1 F7 89.094
F6 S1 F7 89.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability