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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-795.987501
Energy at 298.15K 
HF Energy-795.140260
Nuclear repulsion energy295.714788
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/6-31G**
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 922 865 113.43      
2 A1 623 584 2.74      
3 A1 528 495 29.65      
4 A1 210 197 0.55      
5 A2 469 440 0.00      
6 B1 913 856 160.53      
7 B1 362 339 13.49      
8 B2 853 800 575.25      
9 B2 534 500 5.13      

Unscaled Zero Point Vibrational Energy (zpe) 2706.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2538.0 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/6-31G**
ABC
0.21488 0.13503 0.10468

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.391
F2 0.000 1.652 0.254
F3 0.000 -1.652 0.254
F4 1.228 0.000 -0.602
F5 -1.228 0.000 -0.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65781.65781.57981.5798
F21.65783.30422.22972.2297
F31.65783.30422.22972.2297
F41.57982.22972.22972.4565
F51.57982.22972.22972.4565

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 170.504 F2 S1 F4 87.016
F2 S1 F5 87.016 F3 S1 F4 87.016
F3 S1 F5 87.016 F4 S1 F5 102.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability