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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-785.178927
Energy at 298.15K 
HF Energy-785.052622
Nuclear repulsion energy279.659990
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/STO-3G
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 757 673 2.81      
2 A1 411 366 27.96      
3 B1 424 377 0.00      
4 B2 640 569 0.00      
5 B2 133 118 0.00      
6 E 888 789 62.72      
7 E 888 789 62.72      
8 E 412 366 15.26      
9 E 412 366 15.26      

Unscaled Zero Point Vibrational Energy (zpe) 2482.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2206.3 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/STO-3G
ABC
0.15854 0.15854 0.08634

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.430
F2 0.000 1.603 -0.191
F3 0.000 -1.603 -0.191
F4 1.603 0.000 -0.191
F5 -1.603 0.000 -0.191

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.71931.71931.71931.7193
F21.71933.20592.26692.2669
F31.71933.20592.26692.2669
F41.71932.26692.26693.2059
F51.71932.26692.26693.2059

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 137.597 F2 S1 F4 82.485
F2 S1 F5 82.485 F3 S1 F4 82.485
F3 S1 F5 82.485 F4 S1 F5 137.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability