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

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

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/STO-3G
 hartrees
Energy at 0K-883.082525
Energy at 298.15K-883.085515
HF Energy-882.940820
Nuclear repulsion energy387.845836
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/STO-3G
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 1157 1028 129.18      
2 A1 622 553 5.90      
3 A1 399 355 28.53      
4 B1 310 275 0.00      
5 B2 1052 935 0.00      
6 B2 329 292 0.00      
7 E 2095 1862 2484.97      
7 E 2095 1862 2484.97      
8 E 410 364 16.40      
8 E 410 364 16.40      
9 E 341 303 0.27      
9 E 341 303 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 4779.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4248.8 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/STO-3G
ABC
0.10711 0.10711 0.07362

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.292
F2 0.000 0.000 -1.388
F3 0.000 1.736 0.217
F4 -1.736 0.000 0.217
F5 0.000 -1.736 0.217
F6 1.736 0.000 0.217

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.68001.73751.73751.73751.7375
F21.68002.36392.36392.36392.3639
F31.73752.36392.45493.47182.4549
F41.73752.36392.45492.45493.4718
F51.73752.36393.47182.45492.4549
F61.73752.36392.45493.47182.4549

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 87.512 F2 S1 F4 87.512
F2 S1 F5 87.512 F2 S1 F6 87.512
F3 S1 F4 89.892 F3 S1 F5 175.024
F3 S1 F6 89.892 F4 S1 F5 89.892
F4 S1 F6 175.024 F5 S1 F6 89.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability