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

using model chemistry: QCISD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-1355.338718
Energy at 298.15K-1355.342832
HF Energy-1354.037682
Nuclear repulsion energy624.212802
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)/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 880 838        
2 A1 688 655        
3 A1 584 556        
4 A1 391 372        
5 B1 464 442        
6 B2 647 617        
7 B2 325 310        
8 E 954 909        
8 E 954 909        
9 E 541 516        
9 E 541 516        
10 E 414 395        
10 E 414 395        
11 E 256 244        
11 E 256 244        

Unscaled Zero Point Vibrational Energy (zpe) 4154.2 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3959.4 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 QCISD(T)/cc-pVDZ
ABC
0.08436 0.05777 0.05777

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

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 1.830
F3 0.000 1.622 -0.281
F4 1.622 0.000 -0.281
F5 0.000 -1.622 -0.281
F6 -1.622 0.000 -0.281
F7 0.000 0.000 -1.874

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.08871.62171.62171.62171.62171.6149
Cl22.08872.66162.66162.66162.66163.7036
F31.62172.66162.29323.24312.29322.2731
F41.62172.66162.29322.29323.24312.2731
F51.62172.66163.24312.29322.29322.2731
F61.62172.66162.29323.24312.29322.2731
F71.61493.70362.27312.27312.27312.2731

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 90.776 Cl2 S1 F4 90.776
Cl2 S1 F5 90.776 Cl2 S1 F6 90.776
Cl2 S1 F7 180.000 F3 S1 F4 89.989
F3 S1 F5 178.448 F3 S1 F6 89.989
F3 S1 F7 89.224 F4 S1 F5 89.989
F4 S1 F6 178.448 F4 S1 F7 89.224
F5 S1 F6 89.989 F5 S1 F7 89.224
F6 S1 F7 89.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability