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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-796.041575
Energy at 298.15K 
HF Energy-795.138789
Nuclear repulsion energy294.447212
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 QCISD(T)=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 897 897        
2 A1 611 611        
3 A1 512 512        
4 A1 203 203        
5 A2 455 455        
6 B1 892 892        
7 B1 348 348        
8 B2 839 839        
9 B2 518 518        

Unscaled Zero Point Vibrational Energy (zpe) 2637.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2637.3 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 QCISD(T)=FULL/6-31G*
ABC
0.21285 0.13374 0.10394

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.393
F2 0.000 1.659 0.259
F3 0.000 -1.659 0.259
F4 1.232 0.000 -0.608
F5 -1.232 0.000 -0.608

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66391.66391.58731.5873
F21.66393.31712.24062.2406
F31.66393.31712.24062.2406
F41.58732.24062.24062.4639
F51.58732.24062.24062.4639

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 170.769 F2 S1 F4 87.091
F2 S1 F5 87.091 F3 S1 F4 87.091
F3 S1 F5 87.091 F4 S1 F5 101.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability