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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/6-31+G**
 hartrees
Energy at 0K-796.089555
Energy at 298.15K 
HF Energy-795.155785
Nuclear repulsion energy291.975413
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(T)=FULL/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 862 862        
2 A1 561 561        
3 A1 497 497        
4 A1 209 209        
5 A2 432 432        
6 B1 853 853        
7 B1 327 327        
8 B2 750 750        
9 B2 496 496        

Unscaled Zero Point Vibrational Energy (zpe) 2492.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2492.5 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 QCISD(T)=FULL/6-31+G**
ABC
0.21107 0.13013 0.10215

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 1.681 0.271
F3 0.000 -1.681 0.271
F4 1.232 0.000 -0.618
F5 -1.232 0.000 -0.618

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.68501.68501.59221.5922
F21.68503.36162.26602.2660
F31.68503.36162.26602.2660
F41.59222.26602.26602.4641
F51.59222.26602.26602.4641

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 171.911 F2 S1 F4 87.439
F2 S1 F5 87.439 F3 S1 F4 87.439
F3 S1 F5 87.439 F4 S1 F5 101.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability