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

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-796.343218
Energy at 298.15K 
HF Energy-795.187315
Nuclear repulsion energy301.320737
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 CCSD=FULL/6-31G(2df,p)
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 935 881 102.45      
2 A1 600 565 3.12      
3 A1 555 522 20.78      
4 A1 235 221 0.53      
5 A2 483 455 0.00      
6 B1 925 871 145.93      
7 B1 374 352 8.94      
8 B2 800 753 548.08      
9 B2 555 523 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 2731.0 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2571.5 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 CCSD=FULL/6-31G(2df,p)
ABC
0.22454 0.13898 0.10870

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.379
F2 0.000 1.628 0.259
F3 0.000 -1.628 0.259
F4 1.197 0.000 -0.596
F5 -1.197 0.000 -0.596

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63201.63201.54391.5439
F21.63203.25522.19382.1938
F31.63203.25522.19382.1938
F41.54392.19382.19382.3938
F51.54392.19382.19382.3938

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 171.554 F2 S1 F4 87.334
F2 S1 F5 87.334 F3 S1 F4 87.334
F3 S1 F5 87.334 F4 S1 F5 101.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability