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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-1355.296168
Energy at 298.15K-1355.300329
HF Energy-1354.038500
Nuclear repulsion energy625.536512
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/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 881 839 439.09      
2 A1 695 662 2.87      
3 A1 587 559 92.35      
4 A1 402 383 3.76      
5 B1 468 446 0.00      
6 B2 648 617 0.00      
7 B2 326 311 0.00      
8 E 956 910 352.32      
8 E 956 910 352.32      
9 E 546 520 20.01      
9 E 546 520 20.01      
10 E 419 399 1.32      
10 E 419 399 1.32      
11 E 260 247 0.03      
11 E 260 247 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4183.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3984.6 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 MP2/cc-pVDZ
ABC
0.08450 0.05814 0.05814

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -0.256
Cl2 0.000 0.000 1.820
F3 0.000 1.620 -0.278
F4 1.620 0.000 -0.278
F5 0.000 -1.620 -0.278
F6 -1.620 0.000 -0.278
F7 0.000 0.000 -1.870

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07641.62031.62031.62031.62031.6137
Cl22.07642.65062.65062.65062.65063.6901
F31.62032.65062.29133.24042.29132.2717
F41.62032.65062.29132.29133.24042.2717
F51.62032.65063.24042.29132.29132.2717
F61.62032.65062.29133.24042.29132.2717
F71.61373.69012.27172.27172.27172.2717

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 90.755 Cl2 S1 F4 90.755
Cl2 S1 F5 90.755 Cl2 S1 F6 90.755
Cl2 S1 F7 180.000 F3 S1 F4 89.990
F3 S1 F5 178.490 F3 S1 F6 89.990
F3 S1 F7 89.245 F4 S1 F5 89.990
F4 S1 F6 178.490 F4 S1 F7 89.245
F5 S1 F6 89.990 F5 S1 F7 89.245
F6 S1 F7 89.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability