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

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G
 hartrees
Energy at 0K-791.534253
Energy at 298.15K 
HF Energy-790.971905
Nuclear repulsion energy285.371476
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 MP3=FULL/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 823 823 51.95      
2 A1 606 606 0.01      
3 A1 473 473 53.39      
4 A1 128 128 0.53      
5 A2 424 424 0.00      
6 B1 887 887 73.37      
7 B1 348 348 25.39      
8 B2 868 868 311.05      
9 B2 470 470 15.13      

Unscaled Zero Point Vibrational Energy (zpe) 2513.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2513.0 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 MP3=FULL/3-21G
ABC
0.19359 0.13489 0.09482

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.685 0.146
F3 0.000 -1.685 0.146
F4 1.357 0.000 -0.526
F5 -1.357 0.000 -0.526

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.70801.70801.65801.6580
F21.70803.36932.26482.2648
F31.70803.36932.26482.2648
F41.65802.26482.26482.7135
F51.65802.26482.26482.7135

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 161.013 F2 S1 F4 84.560
F2 S1 F5 84.560 F3 S1 F4 84.560
F3 S1 F5 84.560 F4 S1 F5 109.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability