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

using model chemistry: CID/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-796.378250
Energy at 298.15K 
HF Energy-795.356943
Nuclear repulsion energy304.419412
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 CID/6-311+G(3df,2p)
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 980 905 125.10      
2 A1 609 563 4.76      
3 A1 583 539 27.75      
4 A1 247 229 0.72      
5 A2 510 471 0.00      
6 B1 959 886 187.58      
7 B1 396 366 11.95      
8 B2 783 723 710.94      
9 B2 586 541 2.45      

Unscaled Zero Point Vibrational Energy (zpe) 2826.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2611.5 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 CID/6-311+G(3df,2p)
ABC
0.23037 0.14163 0.11050

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
F2 0.000 1.616 0.252
F3 0.000 -1.616 0.252
F4 1.185 0.000 -0.584
F5 -1.185 0.000 -0.584

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.62041.62041.52331.5233
F21.62043.23162.17122.1712
F31.62043.23162.17122.1712
F41.52332.17122.17122.3699
F51.52332.17122.17122.3699

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 171.418 F2 S1 F4 87.305
F2 S1 F5 87.305 F3 S1 F4 87.305
F3 S1 F5 87.305 F4 S1 F5 102.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability