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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-796.298230
Energy at 298.15K 
HF Energy-795.316834
Nuclear repulsion energy295.561034
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/TZVP
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 903 856 127.57      
2 A1 570 540 2.61      
3 A1 529 502 32.44      
4 A1 227 215 1.21      
5 A2 468 444 0.00      
6 B1 883 837 183.07      
7 B1 358 339 16.58      
8 B2 757 717 706.59      
9 B2 536 508 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 2614.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2478.9 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/TZVP
ABC
0.21750 0.13282 0.10466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.387
F2 0.000 1.664 0.267
F3 0.000 -1.664 0.267
F4 1.212 0.000 -0.611
F5 -1.212 0.000 -0.611

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66861.66861.57001.5700
F21.66863.32862.23842.2384
F31.66863.32862.23842.2384
F41.57002.23842.23842.4244
F51.57002.23842.23842.4244

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 171.772 F2 S1 F4 87.387
F2 S1 F5 87.387 F3 S1 F4 87.387
F3 S1 F5 87.387 F4 S1 F5 101.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability