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

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1355.540227
Energy at 298.15K-1355.544209
HF Energy-1354.105939
Nuclear repulsion energy622.838617
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 CCSD(T)/aug-cc-pVDZ
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 843 812        
2 A1 666 641        
3 A1 566 545        
4 A1 387 373        
5 B1 450 433        
6 B2 625 602        
7 B2 525 505        
8 B2 525 505        
8 B2 401 386        
9 B2 401 386        
9 B2 318 306        
10 B2 250 241        
10 B2 250 241        
11 E 921 886        
11 E 921 886        

Unscaled Zero Point Vibrational Energy (zpe) 4023.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3872.9 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 CCSD(T)/aug-cc-pVDZ
ABC
0.08406 0.05748 0.05748

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.258
Cl2 0.000 0.000 1.836
F3 0.000 1.624 -0.283
F4 1.624 0.000 -0.283
F5 0.000 -1.624 -0.283
F6 -1.624 0.000 -0.283
F7 0.000 0.000 -1.878

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.09351.62471.62471.62471.62471.6201
Cl22.09352.66972.66972.66972.66973.7136
F31.62472.66972.29733.24892.29732.2766
F41.62472.66972.29732.29733.24892.2766
F51.62472.66973.24892.29732.29732.2766
F61.62472.66972.29733.24892.29732.2766
F71.62013.71362.27662.27662.27662.2766

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 90.886 Cl2 S1 F4 90.886
Cl2 S1 F5 90.886 Cl2 S1 F6 90.886
Cl2 S1 F7 180.000 F3 S1 F4 89.986
F3 S1 F5 178.228 F3 S1 F6 89.986
F3 S1 F7 89.114 F4 S1 F5 89.986
F4 S1 F6 178.228 F4 S1 F7 89.114
F5 S1 F6 89.986 F5 S1 F7 89.114
F6 S1 F7 89.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability