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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-791.541615
Energy at 298.15K 
HF Energy-790.970150
Nuclear repulsion energy283.842364
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 MP2/3-21G
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 813 776 55.53      
2 A1 587 560 0.00      
3 A1 456 436 45.71      
4 A1 133 127 0.63      
5 A2 404 385 0.00      
6 B1 866 826 85.95      
7 B1 321 306 21.42      
8 B2 849 810 308.78      
9 B2 452 431 12.63      

Unscaled Zero Point Vibrational Energy (zpe) 2439.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2328.5 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 MP2/3-21G
ABC
0.19303 0.13146 0.09440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.427
F2 0.000 1.699 0.172
F3 0.000 -1.699 0.172
F4 1.346 0.000 -0.551
F5 -1.346 0.000 -0.551

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.71841.71841.66381.6638
F21.71843.39892.28552.2855
F31.71843.39892.28552.2855
F41.66382.28552.28552.6921
F51.66382.28552.28552.6921

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 162.978 F2 S1 F4 85.010
F2 S1 F5 85.010 F3 S1 F4 85.010
F3 S1 F5 85.010 F4 S1 F5 108.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability