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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-791.813063
Energy at 298.15K 
HF Energy-791.206549
Nuclear repulsion energy297.589205
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 CCD/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 949 907 111.86      
2 A1 661 632 2.00      
3 A1 546 522 41.92      
4 A1 224 214 0.38      
5 A2 475 454 0.00      
6 B1 953 911 126.07      
7 B1 369 352 17.12      
8 B2 926 885 493.14      
9 B2 548 525 15.11      

Unscaled Zero Point Vibrational Energy (zpe) 2824.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2701.4 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 CCD/3-21G*
ABC
0.21562 0.13711 0.10672

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
F2 0.000 1.633 0.261
F3 0.000 -1.633 0.261
F4 1.220 0.000 -0.609
F5 -1.220 0.000 -0.609

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63861.63861.57851.5785
F21.63863.26662.21672.2167
F31.63863.26662.21672.2167
F41.57852.21672.21672.4409
F51.57852.21672.21672.4409

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 170.811 F2 S1 F4 87.088
F2 S1 F5 87.088 F3 S1 F4 87.088
F3 S1 F5 87.088 F4 S1 F5 101.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability