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

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-796.119558
Energy at 298.15K 
HF Energy-795.152355
Nuclear repulsion energy289.543961
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 MP4=FULL/cc-pVDZ
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 850 820        
2 A1 582 561        
3 A1 488 471        
4 A1 211 204        
5 A2 421 406        
6 B1 844 814        
7 B1 323 312        
8 B2 809 781        
9 B2 485 468        

Unscaled Zero Point Vibrational Energy (zpe) 2506.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 2418.9 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 MP4=FULL/cc-pVDZ
ABC
0.20593 0.12797 0.10103

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
F2 0.000 1.689 0.287
F3 0.000 -1.689 0.287
F4 1.241 0.000 -0.635
F5 -1.241 0.000 -0.635

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.69201.69201.61051.6105
F21.69203.37762.28972.2897
F31.69203.37762.28972.2897
F41.61052.28972.28972.4814
F51.61052.28972.28972.4814

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 172.934 F2 S1 F4 87.748
F2 S1 F5 87.748 F3 S1 F4 87.748
F3 S1 F5 87.748 F4 S1 F5 100.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability