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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: CISD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pCVTZ
 hartrees
Energy at 0K-796.419636
Energy at 298.15K 
HF Energy-795.378685
Nuclear repulsion energy304.566666
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 CISD/cc-pCVTZ
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 990 990 134.20      
2 A1 619 619 5.63      
3 A1 588 588 29.31      
4 A1 249 249 0.70      
5 A2 517 517 0.00      
6 B1 968 968 193.74      
7 B1 397 397 12.66      
8 B2 804 804 698.34      
9 B2 593 593 3.04      

Unscaled Zero Point Vibrational Energy (zpe) 2862.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.4 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 CISD/cc-pCVTZ
ABC
0.23016 0.14187 0.11068

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
F2 0.000 1.614 0.254
F3 0.000 -1.614 0.254
F4 1.185 0.000 -0.585
F5 -1.185 0.000 -0.585

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.61811.61811.52371.5237
F21.61813.22742.17062.1706
F31.61813.22742.17062.1706
F41.52372.17062.17062.3702
F51.52372.17062.17062.3702

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 171.551 F2 S1 F4 87.346
F2 S1 F5 87.346 F3 S1 F4 87.346
F3 S1 F5 87.346 F4 S1 F5 102.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability