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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-796.221706
Energy at 298.15K 
HF Energy-795.248403
Nuclear repulsion energy296.180134
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/6-311G*
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 889 849 131.38      
2 A1 566 541 3.53      
3 A1 532 508 34.29      
4 A1 223 213 1.15      
5 A2 464 443 0.00      
6 B1 870 831 173.64      
7 B1 358 342 17.50      
8 B2 755 721 635.51      
9 B2 533 509 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 2595.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2478.6 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/6-311G*
ABC
0.21780 0.13405 0.10473

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.384
F2 0.000 1.660 0.261
F3 0.000 -1.660 0.261
F4 1.217 0.000 -0.602
F5 -1.217 0.000 -0.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66421.66421.56681.5668
F21.66423.31932.23212.2321
F31.66423.31932.23212.2321
F41.56682.23212.23212.4346
F51.56682.23212.23212.4346

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 171.535 F2 S1 F4 87.336
F2 S1 F5 87.336 F3 S1 F4 87.336
F3 S1 F5 87.336 F4 S1 F5 101.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability