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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-895.643164
Energy at 298.15K-895.646717
HF Energy-894.648728
Nuclear repulsion energy419.598420
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 CISD/6-311G*
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 947 876 192.74      
2 A1 669 619 14.27      
3 A1 586 542 52.56      
4 B1 482 446 0.00      
5 B2 624 578 0.00      
6 B2 252 233 0.00      
7 E 892 826 545.65      
7 E 892 826 545.65      
8 E 549 508 8.49      
8 E 549 508 8.49      
9 E 374 346 0.27      
9 E 374 346 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 3595.8 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3327.2 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 CISD/6-311G*
ABC
0.12337 0.12337 0.08721

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.202
F2 0.000 0.000 -1.340
F3 0.000 1.595 0.245
F4 -1.595 0.000 0.245
F5 0.000 -1.595 0.245
F6 1.595 0.000 0.245

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.54221.59541.59541.59541.5954
F21.54222.24872.24872.24872.2487
F31.59542.24872.25553.18972.2555
F41.59542.24872.25552.25553.1897
F51.59542.24873.18972.25552.2555
F61.59542.24872.25553.18972.2555

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 91.548 F2 S1 F4 91.548
F2 S1 F5 91.548 F2 S1 F6 91.548
F3 S1 F4 89.958 F3 S1 F5 176.904
F3 S1 F6 89.958 F4 S1 F5 89.958
F4 S1 F6 176.904 F5 S1 F6 89.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability