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

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-896.294846
Energy at 298.15K-896.298326
HF Energy-894.796089
Nuclear repulsion energy418.415707
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 CCSD/aug-cc-pVTZ
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 922 881 145.33      
2 A1 664 634 13.08      
3 A1 567 542 32.91      
4 B1 470 449 0.00      
5 B2 615 588 0.00      
6 B2 244 234 0.00      
7 E 867 829 473.70      
7 E 867 829 473.70      
8 E 535 511 4.22      
8 E 535 511 4.22      
9 E 364 348 0.05      
9 E 364 348 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3506.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3351.5 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 CCSD/aug-cc-pVTZ
ABC
0.12274 0.12274 0.08666

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.204
F2 0.000 0.000 -1.342
F3 0.000 1.600 0.245
F4 -1.600 0.000 0.245
F5 0.000 -1.600 0.245
F6 1.600 0.000 0.245

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.54561.60041.60041.60041.6004
F21.54562.25332.25332.25332.2533
F31.60042.25332.26263.19982.2626
F41.60042.25332.26262.26263.1998
F51.60042.25333.19982.26262.2626
F61.60042.25332.26263.19982.2626

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 91.471 F2 S1 F4 91.471
F2 S1 F5 91.471 F2 S1 F6 91.471
F3 S1 F4 89.962 F3 S1 F5 177.058
F3 S1 F6 89.962 F4 S1 F5 89.962
F4 S1 F6 177.058 F5 S1 F6 89.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability