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

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-796.413944
Energy at 298.15K 
HF Energy-795.396236
Nuclear repulsion energy304.484999
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 CISD/Def2TZVPP
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 993 993 134.35      
2 A1 614 614 4.94      
3 A1 588 588 30.01      
4 A1 249 249 0.77      
5 A2 516 516 0.00      
6 B1 971 971 199.47      
7 B1 395 395 12.93      
8 B2 792 792 726.51      
9 B2 592 592 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 2855.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2855.5 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 CISD/Def2TZVPP
ABC
0.23029 0.14166 0.11063

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
F2 0.000 1.615 0.254
F3 0.000 -1.615 0.254
F4 1.184 0.000 -0.585
F5 -1.184 0.000 -0.585

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.61931.61931.52351.5235
F21.61933.22982.17132.1713
F31.61933.22982.17132.1713
F41.52352.17132.17132.3685
F51.52352.17132.17132.3685

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 171.548 F2 S1 F4 87.343
F2 S1 F5 87.343 F3 S1 F4 87.343
F3 S1 F5 87.343 F4 S1 F5 102.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability