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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-896.247578
Energy at 298.15K-896.251056
HF Energy-894.783704
Nuclear repulsion energy417.049264
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/cc-pVTZ
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 907 861 157.65      
2 A1 671 637 15.64      
3 A1 564 536 31.72      
4 B1 469 445 0.00      
5 B2 614 583 0.00      
6 B2 244 232 0.00      
7 E 884 839 498.61      
7 E 884 839 498.61      
8 E 531 505 4.83      
8 E 531 505 4.83      
9 E 364 345 0.14      
9 E 364 345 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 3512.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3335.5 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 MP2/cc-pVTZ
ABC
0.12184 0.12184 0.08619

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.202
F2 0.000 0.000 -1.350
F3 0.000 1.604 0.248
F4 -1.604 0.000 0.248
F5 0.000 -1.604 0.248
F6 1.604 0.000 0.248

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.55191.60491.60491.60491.6049
F21.55192.26372.26372.26372.2637
F31.60492.26372.26883.20862.2688
F41.60492.26372.26882.26883.2086
F51.60492.26373.20862.26882.2688
F61.60492.26372.26883.20862.2688

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 91.614 F2 S1 F4 91.614
F2 S1 F5 91.614 F2 S1 F6 91.614
F3 S1 F4 89.955 F3 S1 F5 176.772
F3 S1 F6 89.955 F4 S1 F5 89.955
F4 S1 F6 176.772 F5 S1 F6 89.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability