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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-1355.544778
Energy at 298.15K-1355.548752
HF Energy-1354.146469
Nuclear repulsion energy629.044844
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 MP4/6-311G**
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 816 791        
2 A1 648 628        
3 A1 571 554        
4 A1 376 364        
5 B1 471 457        
6 B2 593 575        
7 B2 319 309        
8 E 875 848        
8 E 875 848        
9 E 545 528        
9 E 545 528        
10 E 413 401        
10 E 413 401        
11 E 250 242        
11 E 250 242        

Unscaled Zero Point Vibrational Energy (zpe) 3979.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3858.4 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 MP4/6-311G**
ABC
0.08610 0.05841 0.05841

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

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 1.828
F3 0.000 1.605 -0.283
F4 1.605 0.000 -0.283
F5 0.000 -1.605 -0.283
F6 -1.605 0.000 -0.283
F7 0.000 0.000 -1.858

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.09031.60531.60531.60531.60531.5957
Cl22.09032.65212.65212.65212.65213.6860
F31.60532.65212.27003.21032.27002.2487
F41.60532.65212.27002.27003.21032.2487
F51.60532.65213.21032.27002.27002.2487
F61.60532.65212.27003.21032.27002.2487
F71.59573.68602.24872.24872.24872.2487

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 90.744 Cl2 S1 F4 90.744
Cl2 S1 F5 90.744 Cl2 S1 F6 90.744
Cl2 S1 F7 180.000 F3 S1 F4 89.990
F3 S1 F5 178.512 F3 S1 F6 89.990
F3 S1 F7 89.256 F4 S1 F5 89.990
F4 S1 F6 178.512 F4 S1 F7 89.256
F5 S1 F6 89.990 F5 S1 F7 89.256
F6 S1 F7 89.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability