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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-1355.738003
Energy at 298.15K-1355.742156
HF Energy-1354.235790
Nuclear repulsion energy630.159761
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=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 832 793 474.82      
2 A1 672 640 11.36      
3 A1 584 556 73.29      
4 A1 398 379 2.50      
5 B1 487 464 0.00      
6 B2 610 582 0.00      
7 B2 332 316 0.00      
8 E 907 864 400.18      
8 E 907 864 400.18      
9 E 561 534 16.49      
9 E 561 534 16.49      
10 E 428 408 1.46      
10 E 428 408 1.46      
11 E 261 248 0.03      
11 E 261 248 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4113.9 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3919.3 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 MP2=FULL/TZVP
ABC
0.08633 0.05867 0.05867

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

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 1.822
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 -1.856

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.07851.60321.60321.60321.60321.5994
Cl22.07852.64552.64552.64552.64553.6779
F31.60322.64552.26693.20592.26692.2461
F41.60322.64552.26692.26693.20592.2461
F51.60322.64553.20592.26692.26692.2461
F61.60322.64552.26693.20592.26692.2461
F71.59943.67792.24612.24612.24612.2461

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 90.931 Cl2 S1 F4 90.931
Cl2 S1 F5 90.931 Cl2 S1 F6 90.931
Cl2 S1 F7 180.000 F3 S1 F4 89.985
F3 S1 F5 178.138 F3 S1 F6 89.985
F3 S1 F7 89.069 F4 S1 F5 89.985
F4 S1 F6 178.138 F4 S1 F7 89.069
F5 S1 F6 89.985 F5 S1 F7 89.069
F6 S1 F7 89.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability