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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-896.042596
Energy at 298.15K-896.045934
HF Energy-894.727591
Nuclear repulsion energy411.484934
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/TZVP
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 876 834 171.39      
2 A1 636 606 13.02      
3 A1 538 513 38.14      
4 B1 456 434 0.00      
5 B2 589 561 0.00      
6 B2 236 225 0.00      
7 E 861 820 549.51      
7 E 861 820 549.51      
8 E 515 491 4.28      
8 E 515 491 4.28      
9 E 355 338 0.24      
9 E 355 338 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 3396.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3235.7 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 MP2=FULL/TZVP
ABC
0.11863 0.11863 0.08387

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.205
F2 0.000 0.000 -1.367
F3 0.000 1.626 0.250
F4 -1.626 0.000 0.250
F5 0.000 -1.626 0.250
F6 1.626 0.000 0.250

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.57191.62691.62691.62691.6269
F21.57192.29352.29352.29352.2935
F31.62692.29352.29993.25262.2999
F41.62692.29352.29992.29993.2526
F51.62692.29353.25262.29992.2999
F61.62692.29352.29993.25262.2999

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 91.596 F2 S1 F4 91.596
F2 S1 F5 91.596 F2 S1 F6 91.596
F3 S1 F4 89.956 F3 S1 F5 176.808
F3 S1 F6 89.956 F4 S1 F5 89.956
F4 S1 F6 176.808 F5 S1 F6 89.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability