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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-796.043945
Energy at 298.15K 
HF Energy-795.156663
Nuclear repulsion energy292.589364
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/6-31+G**
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 877 829 118.21      
2 A1 568 537 3.17      
3 A1 506 478 28.16      
4 A1 211 199 1.16      
5 A2 440 416 0.00      
6 B1 868 821 183.79      
7 B1 334 316 14.50      
8 B2 754 713 685.62      
9 B2 504 476 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 2530.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2392.6 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/6-31+G**
ABC
0.21214 0.13083 0.10245

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.390
F2 0.000 1.678 0.267
F3 0.000 -1.678 0.267
F4 1.231 0.000 -0.614
F5 -1.231 0.000 -0.614

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68231.68231.58861.5886
F21.68233.35562.25962.2596
F31.68233.35562.25962.2596
F41.58862.25962.25962.4620
F51.58862.25962.25962.4620

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 171.587 F2 S1 F4 87.343
F2 S1 F5 87.343 F3 S1 F4 87.343
F3 S1 F5 87.343 F4 S1 F5 101.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability