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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-791.544021
Energy at 298.15K 
HF Energy-790.970315
Nuclear repulsion energy284.033931
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 QCISD/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 808 783 48.06      
2 A1 590 572 0.04      
3 A1 457 443 48.10      
4 A1 134 130 0.62      
5 A2 407 394 0.00      
6 B1 872 845 68.67      
7 B1 327 317 23.16      
8 B2 845 819 306.92      
9 B2 454 440 13.16      

Unscaled Zero Point Vibrational Energy (zpe) 2447.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2371.7 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 QCISD/3-21G
ABC
0.19340 0.13168 0.09459

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.429
F2 0.000 1.698 0.169
F3 0.000 -1.698 0.169
F4 1.345 0.000 -0.550
F5 -1.345 0.000 -0.550

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.71771.71771.66351.6635
F21.71773.39582.28212.2821
F31.71773.39582.28212.2821
F41.66352.28212.28212.6890
F51.66352.28212.28212.6890

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 162.583 F2 S1 F4 84.885
F2 S1 F5 84.885 F3 S1 F4 84.885
F3 S1 F5 84.885 F4 S1 F5 107.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability