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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-129.373893
Energy at 298.15K-129.376767
HF Energy-128.760465
Nuclear repulsion energy159.420602
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/CEP-31G
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 1175 1135 330.62      
2 A1 589 569 3.06      
3 A1 342 330 54.72      
4 B1 320 310 0.00      
5 B2 1208 1167 0.00      
6 B2 266 257 0.00      
7 E 1048 1013 1807.33      
7 E 1048 1013 1807.33      
8 E 387 374 5.10      
8 E 387 374 5.10      
9 E 262 253 0.58      
9 E 262 253 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 3646.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3523.9 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 MP2/CEP-31G
ABC
0.09876 0.09876 0.06892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.223
F2 0.000 0.000 -1.474
F3 0.000 1.794 0.269
F4 -1.794 0.000 0.269
F5 0.000 -1.794 0.269
F6 1.794 0.000 0.269

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.69761.79461.79461.79461.7946
F21.69762.50192.50192.50192.5019
F31.79462.50192.53713.58802.5371
F41.79462.50192.53712.53713.5880
F51.79462.50193.58802.53712.5371
F61.79462.50192.53713.58802.5371

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 91.478 F2 S1 F4 91.478
F2 S1 F5 91.478 F2 S1 F6 91.478
F3 S1 F4 89.962 F3 S1 F5 177.044
F3 S1 F6 89.962 F4 S1 F5 89.962
F4 S1 F6 177.044 F5 S1 F6 89.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability