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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-105.552213
Energy at 298.15K 
HF Energy-105.012818
Nuclear repulsion energy107.448815
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/CEP-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 664 642 63.10      
2 A1 471 456 1.15      
3 A1 353 341 33.74      
4 A1 90 87 0.80      
5 A2 337 326 0.00      
6 B1 667 645 110.06      
7 B1 252 244 19.43      
8 B2 729 705 309.11      
9 B2 369 356 4.25      

Unscaled Zero Point Vibrational Energy (zpe) 1966.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1900.4 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 MP2/CEP-31G
ABC
0.17009 0.11228 0.08254

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.451
F2 0.000 1.833 0.213
F3 0.000 -1.833 0.213
F4 1.420 0.000 -0.613
F5 -1.420 0.000 -0.613

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.84811.84811.77431.7743
F21.84813.66552.46132.4613
F31.84813.66552.46132.4613
F41.77432.46132.46132.8399
F51.77432.46132.46132.8399

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 165.225 F2 S1 F4 85.578
F2 S1 F5 85.578 F3 S1 F4 85.578
F3 S1 F5 85.578 F4 S1 F5 106.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability