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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-796.018040
Energy at 298.15K 
HF Energy-795.138392
Nuclear repulsion energy294.131091
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 CCSD(T)/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 895 849        
2 A1 610 578        
3 A1 510 484        
4 A1 200 189        
5 A2 455 431        
6 B1 889 843        
7 B1 349 331        
8 B2 839 796        
9 B2 517 490        

Unscaled Zero Point Vibrational Energy (zpe) 2631.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2496.4 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 CCSD(T)/6-31G**
ABC
0.21226 0.13368 0.10362

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.394
F2 0.000 1.660 0.257
F3 0.000 -1.660 0.257
F4 1.236 0.000 -0.606
F5 -1.236 0.000 -0.606

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66551.66551.58941.5894
F21.66553.31972.24192.2419
F31.66553.31972.24192.2419
F41.58942.24192.24192.4711
F51.58942.24192.24192.4711

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 170.565 F2 S1 F4 87.034
F2 S1 F5 87.034 F3 S1 F4 87.034
F3 S1 F5 87.034 F4 S1 F5 102.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability