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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-797.207970
Energy at 298.15K 
HF Energy-795.374807
Nuclear repulsion energy299.476916
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/cc-pCVTZ
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 907 907        
2 A1 579 579        
3 A1 540 540        
4 A1 232 232        
5 A2 473 473        
6 B1 885 885        
7 B1 362 362        
8 B2 773 773        
9 B2 544 544        

Unscaled Zero Point Vibrational Energy (zpe) 2646.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2646.7 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(T)=FULL/cc-pCVTZ
ABC
0.22195 0.13657 0.10757

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.377
F2 0.000 1.639 0.271
F3 0.000 -1.639 0.271
F4 1.199 0.000 -0.607
F5 -1.199 0.000 -0.607

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64271.64271.55111.5511
F21.64273.27852.21262.2126
F31.64273.27852.21262.2126
F41.55112.21262.21262.3978
F51.55112.21262.21262.3978

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 172.607 F2 S1 F4 87.656
F2 S1 F5 87.656 F3 S1 F4 87.656
F3 S1 F5 87.656 F4 S1 F5 101.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability