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

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-796.060862
Energy at 298.15K 
HF Energy-795.156248
Nuclear repulsion energy292.785130
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/cc-pVDZ
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 898 851 116.88      
2 A1 611 579 2.96      
3 A1 520 493 32.40      
4 A1 223 211 0.69      
5 A2 447 424 0.00      
6 B1 890 843 159.34      
7 B1 351 333 15.34      
8 B2 840 797 610.71      
9 B2 516 489 5.06      

Unscaled Zero Point Vibrational Energy (zpe) 2647.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2509.8 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 MP3/cc-pVDZ
ABC
0.21081 0.13150 0.10294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.391
F2 0.000 1.670 0.271
F3 0.000 -1.670 0.271
F4 1.233 0.000 -0.618
F5 -1.233 0.000 -0.618

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67451.67451.59351.5935
F21.67453.34042.25842.2584
F31.67453.34042.25842.2584
F41.59352.25842.25842.4660
F51.59352.25842.25842.4660

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 171.764 F2 S1 F4 87.393
F2 S1 F5 87.393 F3 S1 F4 87.393
F3 S1 F5 87.393 F4 S1 F5 101.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability