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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-1355.542620
Energy at 298.15K-1355.546588
HF Energy-1354.105519
Nuclear repulsion energy622.489157
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 QCISD(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 841 823        
2 A1 663 648        
3 A1 564 552        
4 A1 386 378        
5 B1 449 439        
6 B2 623 609        
7 B2 523 512        
8 B2 523 511        
8 B2 400 391        
9 B2 400 391        
9 B2 317 310        
10 B2 250 244        
10 B2 249 244        
11 E 917 897        
11 E 917 897        

Unscaled Zero Point Vibrational Energy (zpe) 4011.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3922.3 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 QCISD(T)/aug-cc-pVDZ
ABC
0.08394 0.05742 0.05742

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.626 -0.283
F4 1.626 0.000 -0.283
F5 0.000 -1.626 -0.283
F6 -1.626 0.000 -0.283
F7 0.000 0.000 -1.878

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.09401.62581.62581.62581.62581.6208
Cl22.09402.67102.67102.67102.67103.7148
F31.62582.67102.29903.25132.29902.2778
F41.62582.67102.29902.29903.25132.2778
F51.62582.67103.25132.29902.29902.2778
F61.62582.67102.29903.25132.29902.2778
F71.62083.71482.27782.27782.27782.2778

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 90.893 Cl2 S1 F4 90.893
Cl2 S1 F5 90.893 Cl2 S1 F6 90.893
Cl2 S1 F7 180.000 F3 S1 F4 89.986
F3 S1 F5 178.213 F3 S1 F6 89.986
F3 S1 F7 89.107 F4 S1 F5 89.986
F4 S1 F6 178.213 F4 S1 F7 89.107
F5 S1 F6 89.986 F5 S1 F7 89.107
F6 S1 F7 89.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability