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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-1355.368478
Energy at 298.15K-1355.372558
HF Energy-1354.037076
Nuclear repulsion energy623.673663
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 MP4=FULL/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 873 842        
2 A1 681 658        
3 A1 579 559        
4 A1 388 374        
5 B1 462 446        
6 B2 642 619        
7 B2 322 311        
8 E 946 913        
8 E 946 913        
9 E 538 519        
9 E 538 519        
10 E 412 398        
10 E 412 398        
11 E 255 246        
11 E 255 246        

Unscaled Zero Point Vibrational Energy (zpe) 4123.7 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3979.8 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 MP4=FULL/cc-pVDZ
ABC
0.08417 0.05769 0.05769

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.623 -0.280
F4 1.623 0.000 -0.280
F5 0.000 -1.623 -0.280
F6 -1.623 0.000 -0.280
F7 0.000 0.000 -1.875

Atom - Atom Distances (Å)
  S1 Cl2 F3 F4 F5 F6 F7
S12.08941.62351.62351.62351.62351.6163
Cl22.08942.66272.66272.66272.66273.7057
F31.62352.66272.29583.24682.29582.2759
F41.62352.66272.29582.29583.24682.2759
F51.62352.66273.24682.29582.29582.2759
F61.62352.66272.29583.24682.29582.2759
F71.61633.70572.27592.27592.27592.2759

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 90.746 Cl2 S1 F4 90.746
Cl2 S1 F5 90.746 Cl2 S1 F6 90.746
Cl2 S1 F7 180.000 F3 S1 F4 89.990
F3 S1 F5 178.508 F3 S1 F6 89.990
F3 S1 F7 89.254 F4 S1 F5 89.990
F4 S1 F6 178.508 F4 S1 F7 89.254
F5 S1 F6 89.990 F5 S1 F7 89.254
F6 S1 F7 89.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability