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

using model chemistry: MP2=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 MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-796.332298
Energy at 298.15K 
HF Energy-795.185972
Nuclear repulsion energy299.755398
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 MP2=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 914 859 101.22      
2 A1 588 552 2.74      
3 A1 541 508 18.22      
4 A1 228 215 0.54      
5 A2 470 442 0.00      
6 B1 899 845 147.82      
7 B1 360 338 7.78      
8 B2 792 745 529.97      
9 B2 540 507 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 2666.1 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2505.9 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 MP2=FULL/6-31G(2df,p)
ABC
0.22189 0.13740 0.10763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
F2 0.000 1.636 0.266
F3 0.000 -1.636 0.266
F4 1.203 0.000 -0.602
F5 -1.203 0.000 -0.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63961.63961.55151.5515
F21.63963.27152.20792.2079
F31.63963.27152.20792.2079
F41.55152.20792.20792.4051
F51.55152.20792.20792.4051

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 172.123 F2 S1 F4 87.513
F2 S1 F5 87.513 F3 S1 F4 87.513
F3 S1 F5 87.513 F4 S1 F5 101.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability