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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-890.478279
Energy at 298.15K-890.480709
HF Energy-889.781698
Nuclear repulsion energy393.312575
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 QCISD/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 896 868 79.61      
2 A1 581 564 0.61      
3 A1 413 401 58.19      
4 B1 338 327 0.00      
5 B2 588 570 0.00      
6 B2 147 143 0.00      
7 E 805 780 224.98      
7 E 805 780 224.98      
8 E 392 380 10.67      
8 E 392 380 10.67      
9 E 243 236 1.93      
9 E 243 236 1.93      

Unscaled Zero Point Vibrational Energy (zpe) 2921.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2831.9 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 QCISD/3-21G
ABC
0.10890 0.10890 0.07616

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

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.229
F2 0.000 0.000 -1.409
F3 0.000 1.707 0.250
F4 -1.707 0.000 0.250
F5 0.000 -1.707 0.250
F6 1.707 0.000 0.250

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.63781.70671.70671.70671.7067
F21.63782.38002.38002.38002.3800
F31.70672.38002.41353.41322.4135
F41.70672.38002.41352.41353.4132
F51.70672.38003.41322.41352.4135
F61.70672.38002.41353.41322.4135

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 90.709 F2 S1 F4 90.709
F2 S1 F5 90.709 F2 S1 F6 90.709
F3 S1 F4 89.991 F3 S1 F5 178.582
F3 S1 F6 89.991 F4 S1 F5 89.991
F4 S1 F6 178.582 F5 S1 F6 89.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability