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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-796.019820
Energy at 298.15K 
HF Energy-795.138116
Nuclear repulsion energy293.921997
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 QCISD(T)/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 891 855        
2 A1 608 583        
3 A1 508 487        
4 A1 199 191        
5 A2 453 434        
6 B1 886 850        
7 B1 347 333        
8 B2 837 803        
9 B2 515 494        

Unscaled Zero Point Vibrational Energy (zpe) 2622.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2515.4 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 QCISD(T)/6-31G*
ABC
0.21198 0.13342 0.10351

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.394
F2 0.000 1.661 0.258
F3 0.000 -1.661 0.258
F4 1.236 0.000 -0.608
F5 -1.236 0.000 -0.608

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66661.66661.59051.5905
F21.66663.32222.24392.2439
F31.66663.32222.24392.2439
F41.59052.24392.24392.4713
F51.59052.24392.24392.4713

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 170.640 F2 S1 F4 87.055
F2 S1 F5 87.055 F3 S1 F4 87.055
F3 S1 F5 87.055 F4 S1 F5 101.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability