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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-791.745837
Energy at 298.15K 
HF Energy-791.207928
Nuclear repulsion energy299.384904
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/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 984 915 123.32      
2 A1 677 630 2.12      
3 A1 562 523 46.62      
4 A1 230 214 0.42      
5 A2 490 456 0.00      
6 B1 986 918 138.65      
7 B1 380 354 18.18      
8 B2 939 874 532.93      
9 B2 565 526 16.57      

Unscaled Zero Point Vibrational Energy (zpe) 2907.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2705.1 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/3-21G*
ABC
0.21866 0.13882 0.10784

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.390
F2 0.000 1.625 0.255
F3 0.000 -1.625 0.255
F4 1.214 0.000 -0.602
F5 -1.214 0.000 -0.602

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63061.63061.56771.5677
F21.63063.24992.20202.2020
F31.63063.24992.20202.2020
F41.56772.20202.20202.4278
F51.56772.20202.20202.4278

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 170.509 F2 S1 F4 86.999
F2 S1 F5 86.999 F3 S1 F4 86.999
F3 S1 F5 86.999 F4 S1 F5 101.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability