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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-890.489935
Energy at 298.15K-890.492794
HF Energy-889.783647
Nuclear repulsion energy395.783608
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 MP2=FULL/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 913 872 96.98      
2 A1 646 617 2.62      
3 A1 430 411 61.29      
4 B1 353 337 0.00      
5 B2 705 673 0.00      
6 B2 204 195 0.00      
7 E 959 915 397.26      
7 E 959 915 397.26      
8 E 416 397 16.17      
8 E 416 397 16.17      
9 E 273 261 1.07      
9 E 273 261 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 3272.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3124.9 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 MP2=FULL/3-21G
ABC
0.11010 0.11010 0.07738

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.227
F2 0.000 0.000 -1.409
F3 0.000 1.693 0.251
F4 -1.693 0.000 0.251
F5 0.000 -1.693 0.251
F6 1.693 0.000 0.251

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.63651.69331.69331.69331.6933
F21.63652.37162.37162.37162.3716
F31.69332.37162.39453.38632.3945
F41.69332.37162.39452.39453.3863
F51.69332.37163.38632.39452.3945
F61.69332.37162.39453.38632.3945

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 90.816 F2 S1 F4 90.816
F2 S1 F5 90.816 F2 S1 F6 90.816
F3 S1 F4 89.988 F3 S1 F5 178.368
F3 S1 F6 89.988 F4 S1 F5 89.988
F4 S1 F6 178.368 F5 S1 F6 89.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability