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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-144.893272
Energy at 298.15K-144.897246
HF Energy-143.758028
Nuclear repulsion energy231.978262
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/CEP-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 828 786 446.18      
2 A1 664 631 7.03      
3 A1 571 542 68.79      
4 A1 406 385 0.55      
5 B1 467 443 0.00      
6 B2 605 574 0.00      
7 B2 322 305 0.00      
8 E 894 849 385.90      
8 E 894 849 385.90      
9 E 537 510 15.64      
9 E 537 510 15.64      
10 E 413 392 1.44      
10 E 413 392 1.44      
11 E 255 242 0.03      
11 E 255 242 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4029.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3825.4 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 MP2/CEP-31G*
ABC
0.08421 0.05786 0.05786

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.255
Cl2 0.000 0.000 1.826
F3 0.000 1.623 -0.281
F4 1.623 0.000 -0.281
F5 0.000 -1.623 -0.281
F6 -1.623 0.000 -0.281
F7 0.000 0.000 -1.873

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.08041.62331.62331.62331.62331.6182
Cl22.08042.65952.65952.65952.65953.6987
F31.62332.65952.29543.24612.29542.2734
F41.62332.65952.29542.29543.24612.2734
F51.62332.65953.24612.29542.29542.2734
F61.62332.65952.29543.24612.29542.2734
F71.61823.69872.27342.27342.27342.2734

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 90.929 Cl2 S1 F4 90.929
Cl2 S1 F5 90.929 Cl2 S1 F6 90.929
Cl2 S1 F7 180.000 F3 S1 F4 89.985
F3 S1 F5 178.143 F3 S1 F6 89.985
F3 S1 F7 89.071 F4 S1 F5 89.985
F4 S1 F6 178.143 F4 S1 F7 89.071
F5 S1 F6 89.985 F5 S1 F7 89.071
F6 S1 F7 89.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability