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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-1355.216564
Energy at 298.15K-1355.220751
HF Energy-1354.018433
Nuclear repulsion energy631.072644
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 CCD/6-31+G**
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 873 823 437.04      
2 A1 705 664 10.44      
3 A1 596 561 92.87      
4 A1 405 382 0.62      
5 B1 480 452 0.00      
6 B2 643 606 0.00      
7 B2 328 309 0.00      
8 E 947 893 383.74      
8 E 947 893 383.74      
9 E 557 525 19.94      
9 E 557 525 19.94      
10 E 426 401 1.10      
10 E 426 401 1.10      
11 E 260 245 0.00      
11 E 260 245 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4205.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3962.6 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 CCD/6-31+G**
ABC
0.08637 0.05895 0.05895

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.252
Cl2 0.000 0.000 1.815
F3 0.000 1.603 -0.282
F4 1.603 0.000 -0.282
F5 0.000 -1.603 -0.282
F6 -1.603 0.000 -0.282
F7 0.000 0.000 -1.852

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.06711.60291.60291.60291.60291.5993
Cl22.06712.63892.63892.63892.63893.6663
F31.60292.63892.26643.20522.26642.2434
F41.60292.63892.26642.26643.20522.2434
F51.60292.63893.20522.26642.26642.2434
F61.60292.63892.26643.20522.26642.2434
F71.59933.66632.24342.24342.24342.2434

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 91.053 Cl2 S1 F4 91.053
Cl2 S1 F5 91.053 Cl2 S1 F6 91.053
Cl2 S1 F7 180.000 F3 S1 F4 89.981
F3 S1 F5 177.895 F3 S1 F6 89.981
F3 S1 F7 88.947 F4 S1 F5 89.981
F4 S1 F6 177.895 F4 S1 F7 88.947
F5 S1 F6 89.981 F5 S1 F7 88.947
F6 S1 F7 88.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability