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

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-796.284138
Energy at 298.15K 
HF Energy-795.184990
Nuclear repulsion energy298.811408
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 MP2/6-31G(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 902 852 99.97      
2 A1 583 551 2.90      
3 A1 535 505 17.85      
4 A1 222 210 0.53      
5 A2 467 441 0.00      
6 B1 886 836 147.70      
7 B1 357 337 7.85      
8 B2 802 758 525.78      
9 B2 535 505 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 2644.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2497.8 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 MP2/6-31G(2df,p)
ABC
0.22026 0.13687 0.10685

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.380
F2 0.000 1.640 0.263
F3 0.000 -1.640 0.263
F4 1.209 0.000 -0.601
F5 -1.209 0.000 -0.601

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64421.64421.55731.5573
F21.64423.28012.21332.2133
F31.64423.28012.21332.2133
F41.55732.21332.21332.4186
F51.55732.21332.21332.4186

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 171.825 F2 S1 F4 87.426
F2 S1 F5 87.426 F3 S1 F4 87.426
F3 S1 F5 87.426 F4 S1 F5 101.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability