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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-796.014232
Energy at 298.15K 
HF Energy-795.139165
Nuclear repulsion energy294.668986
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/6-31G**
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 908 849 111.55      
2 A1 612 572 2.82      
3 A1 515 482 25.84      
4 A1 203 190 0.55      
5 A2 458 428 0.00      
6 B1 896 838 164.08      
7 B1 348 325 11.64      
8 B2 842 787 553.28      
9 B2 521 487 4.35      

Unscaled Zero Point Vibrational Energy (zpe) 2652.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2478.3 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/6-31G**
ABC
0.21317 0.13385 0.10401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.390
F2 0.000 1.658 0.261
F3 0.000 -1.658 0.261
F4 1.231 0.000 -0.608
F5 -1.231 0.000 -0.608

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66311.66311.58451.5845
F21.66313.31632.24072.2407
F31.66313.31632.24072.2407
F41.58452.24072.24072.4626
F51.58452.24072.24072.4626

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 171.149 F2 S1 F4 87.216
F2 S1 F5 87.216 F3 S1 F4 87.216
F3 S1 F5 87.216 F4 S1 F5 101.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability