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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-890.791304
Energy at 298.15K-890.794889
HF Energy-890.075643
Nuclear repulsion energy416.225166
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 CCD/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 986 943 160.59      
2 A1 721 690 5.36      
3 A1 571 546 55.56      
4 B1 467 447 0.00      
5 B2 690 660 0.00      
6 B2 244 233 0.00      
7 E 1000 957 393.79      
7 E 1000 957 393.79      
8 E 533 510 19.79      
8 E 533 510 19.79      
9 E 365 350 1.28      
9 E 365 350 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 3738.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3575.4 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 CCD/3-21G*
ABC
0.12144 0.12144 0.08599

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.213
F2 0.000 0.000 -1.354
F3 0.000 1.606 0.244
F4 -1.606 0.000 0.244
F5 0.000 -1.606 0.244
F6 1.606 0.000 0.244

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.56681.60641.60641.60641.6064
F21.56682.26562.26562.26562.2656
F31.60642.26562.27143.21222.2714
F41.60642.26562.27142.27143.2122
F51.60642.26563.21222.27142.2714
F61.60642.26562.27143.21222.2714

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 91.106 F2 S1 F4 91.106
F2 S1 F5 91.106 F2 S1 F6 91.106
F3 S1 F4 89.979 F3 S1 F5 177.788
F3 S1 F6 89.979 F4 S1 F5 89.979
F4 S1 F6 177.788 F5 S1 F6 89.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability