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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-895.631262
Energy at 298.15K-895.634669
HF Energy-894.535280
Nuclear repulsion energy409.238369
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/cc-pVDZ
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 913 874 161.57      
2 A1 673 644 9.21      
3 A1 547 523 41.14      
4 B1 446 427 0.00      
5 B2 642 614 0.00      
6 B2 238 228 0.00      
7 E 920 880 468.43      
7 E 920 880 468.43      
8 E 509 487 8.91      
8 E 509 487 8.91      
9 E 351 336 0.23      
9 E 351 336 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 3509.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3357.3 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/cc-pVDZ
ABC
0.11728 0.11728 0.08310

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.208
F2 0.000 0.000 -1.378
F3 0.000 1.634 0.252
F4 -1.634 0.000 0.252
F5 0.000 -1.634 0.252
F6 1.634 0.000 0.252

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.58641.63451.63451.63451.6345
F21.58642.30822.30822.30822.3082
F31.63452.30822.31063.26772.3106
F41.63452.30822.31062.31063.2677
F51.63452.30823.26772.31062.3106
F61.63452.30822.31063.26772.3106

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 91.544 F2 S1 F4 91.544
F2 S1 F5 91.544 F2 S1 F6 91.544
F3 S1 F4 89.958 F3 S1 F5 176.913
F3 S1 F6 89.958 F4 S1 F5 89.958
F4 S1 F6 176.913 F5 S1 F6 89.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability