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

using model chemistry: CID/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 CID/Def2TZVPP
 hartrees
Energy at 0K-796.410201
Energy at 298.15K 
HF Energy-795.396280
Nuclear repulsion energy304.626449
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 CID/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 995 995 135.00      
2 A1 615 615 5.06      
3 A1 590 590 30.17      
4 A1 250 250 0.77      
5 A2 517 517 0.00      
6 B1 973 973 200.04      
7 B1 396 396 13.01      
8 B2 794 794 728.05      
9 B2 593 593 2.53      

Unscaled Zero Point Vibrational Energy (zpe) 2861.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2861.2 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 CID/Def2TZVPP
ABC
0.23050 0.14180 0.11073

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.373
F2 0.000 1.614 0.253
F3 0.000 -1.614 0.253
F4 1.184 0.000 -0.585
F5 -1.184 0.000 -0.585

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.61851.61851.52281.5228
F21.61853.22822.17022.1702
F31.61853.22822.17022.1702
F41.52282.17022.17022.3675
F51.52282.17022.17022.3675

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 171.533 F2 S1 F4 87.338
F2 S1 F5 87.338 F3 S1 F4 87.338
F3 S1 F5 87.338 F4 S1 F5 102.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability