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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-1355.580275
Energy at 298.15K-1355.584590
HF Energy-1354.239395
Nuclear repulsion energy633.810041
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 MP3/TZVP
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 870 814 467.61      
2 A1 704 659 11.42      
3 A1 605 566 90.24      
4 A1 403 377 1.71      
5 B1 502 469 0.00      
6 B2 644 602 0.00      
7 B2 342 320 0.00      
8 E 953 891 397.58      
8 E 953 891 397.58      
9 E 579 542 20.96      
9 E 579 542 20.96      
10 E 440 411 1.62      
10 E 440 411 1.62      
11 E 266 248 0.04      
11 E 266 248 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 4272.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3995.3 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 MP3/TZVP
ABC
0.08780 0.05910 0.05910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

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 1.823
F3 0.000 1.590 -0.284
F4 1.590 0.000 -0.284
F5 0.000 -1.590 -0.284
F6 -1.590 0.000 -0.284
F7 0.000 0.000 -1.846

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.08231.58971.58971.58971.58971.5869
Cl22.08232.63972.63972.63972.63973.6692
F31.58972.63972.24793.17902.24792.2283
F41.58972.63972.24792.24793.17902.2283
F51.58972.63973.17902.24792.24792.2283
F61.58972.63972.24793.17902.24792.2283
F71.58693.66922.22832.22832.22832.2283

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 90.907 Cl2 S1 F4 90.907
Cl2 S1 F5 90.907 Cl2 S1 F6 90.907
Cl2 S1 F7 180.000 F3 S1 F4 89.986
F3 S1 F5 178.186 F3 S1 F6 89.986
F3 S1 F7 89.093 F4 S1 F5 89.986
F4 S1 F6 178.186 F4 S1 F7 89.093
F5 S1 F6 89.986 F5 S1 F7 89.093
F6 S1 F7 89.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability