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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-1355.756338
Energy at 298.15K-1355.760433
HF Energy-1354.148782
Nuclear repulsion energy632.076193
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 MP2=FULL/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 827 785 463.23      
2 A1 667 632 13.15      
3 A1 582 552 87.02      
4 A1 391 371 4.55      
5 B1 482 457 0.00      
6 B2 604 573 0.00      
7 B2 326 309 0.00      
8 E 891 845 378.79      
8 E 891 845 378.79      
9 E 557 528 19.94      
9 E 557 528 19.94      
10 E 424 402 1.78      
10 E 424 402 1.78      
11 E 257 244 0.03      
11 E 257 244 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4067.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3858.0 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 MP2=FULL/6-311G**
ABC
0.08681 0.05905 0.05905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.259
Cl2 0.000 0.000 1.815
F3 0.000 1.599 -0.280
F4 1.599 0.000 -0.280
F5 0.000 -1.599 -0.280
F6 -1.599 0.000 -0.280
F7 0.000 0.000 -1.850

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07431.59871.59871.59871.59871.5913
Cl22.07432.63532.63532.63532.63533.6656
F31.59872.63532.26073.19712.26072.2409
F41.59872.63532.26072.26073.19712.2409
F51.59872.63533.19712.26072.26072.2409
F61.59872.63532.26073.19712.26072.2409
F71.59133.66562.24092.24092.24092.2409

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 90.747 Cl2 S1 F4 90.747
Cl2 S1 F5 90.747 Cl2 S1 F6 90.747
Cl2 S1 F7 180.000 F3 S1 F4 89.990
F3 S1 F5 178.505 F3 S1 F6 89.990
F3 S1 F7 89.253 F4 S1 F5 89.990
F4 S1 F6 178.505 F4 S1 F7 89.253
F5 S1 F6 89.990 F5 S1 F7 89.253
F6 S1 F7 89.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability