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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-895.653805
Energy at 298.15K-895.657168
HF Energy-894.533870
Nuclear repulsion energy407.753497
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 MP2=FULL/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 892 847 161.62      
2 A1 674 641 11.31      
3 A1 535 509 36.93      
4 B1 442 420 0.00      
5 B2 635 603 0.00      
6 B2 234 222 0.00      
7 E 925 879 486.73      
7 E 925 879 486.73      
8 E 502 478 9.23      
8 E 502 478 9.23      
9 E 347 330 0.28      
9 E 347 330 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 3479.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3307.1 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 MP2=FULL/cc-pVDZ
ABC
0.11634 0.11634 0.08258

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.207
F2 0.000 0.000 -1.387
F3 0.000 1.639 0.255
F4 -1.639 0.000 0.255
F5 0.000 -1.639 0.255
F6 1.639 0.000 0.255

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.59341.63971.63971.63971.6397
F21.59342.31962.31962.31962.3196
F31.63972.31962.31793.27802.3179
F41.63972.31962.31792.31793.2780
F51.63972.31963.27802.31792.3179
F61.63972.31962.31793.27802.3179

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 91.678 F2 S1 F4 91.678
F2 S1 F5 91.678 F2 S1 F6 91.678
F3 S1 F4 89.951 F3 S1 F5 176.644
F3 S1 F6 89.951 F4 S1 F5 89.951
F4 S1 F6 176.644 F5 S1 F6 89.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability