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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-890.381371
Energy at 298.15K-890.384239
HF Energy-889.786004
Nuclear repulsion energy399.585042
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 CID/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 967 901 101.34      
2 A1 650 606 2.20      
3 A1 455 424 72.87      
4 B1 367 342 0.00      
5 B2 670 624 0.00      
6 B2 186 173 0.00      
7 E 905 843 335.32      
7 E 905 843 335.32      
8 E 432 402 15.22      
8 E 432 402 15.22      
9 E 272 254 1.75      
9 E 272 254 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 3256.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3033.2 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 CID/3-21G
ABC
0.11239 0.11239 0.07869

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.228
F2 0.000 0.000 -1.389
F3 0.000 1.679 0.246
F4 -1.679 0.000 0.246
F5 0.000 -1.679 0.246
F6 1.679 0.000 0.246

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.61651.67911.67911.67911.6791
F21.61652.34322.34322.34322.3432
F31.67912.34322.37443.35792.3744
F41.67912.34322.37442.37443.3579
F51.67912.34323.35792.37442.3744
F61.67912.34322.37443.35792.3744

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 90.616 F2 S1 F4 90.616
F2 S1 F5 90.616 F2 S1 F6 90.616
F3 S1 F4 89.993 F3 S1 F5 178.768
F3 S1 F6 89.993 F4 S1 F5 89.993
F4 S1 F6 178.768 F5 S1 F6 89.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability