All results from a given calculation for SF5 (Sulfur pentafluoride)
using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -896.394188 |
| Energy at 298.15K | |
| HF Energy | -894.784023 |
| Nuclear repulsion energy | 417.346505 |
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(T)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is C4v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.203 |
| F2 |
0.000 |
0.000 |
-1.346 |
| F3 |
0.000 |
1.604 |
0.246 |
| F4 |
-1.604 |
0.000 |
0.246 |
| F5 |
0.000 |
-1.604 |
0.246 |
| F6 |
1.604 |
0.000 |
0.246 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| S1 | | 1.5489 | 1.6045 | 1.6045 | 1.6045 | 1.6045 |
F2 | 1.5489 | | 2.2596 | 2.2596 | 2.2596 | 2.2596 | F3 | 1.6045 | 2.2596 | | 2.2683 | 3.2079 | 2.2683 | F4 | 1.6045 | 2.2596 | 2.2683 | | 2.2683 | 3.2079 | F5 | 1.6045 | 2.2596 | 3.2079 | 2.2683 | | 2.2683 | F6 | 1.6045 | 2.2596 | 2.2683 | 3.2079 | 2.2683 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
S1 |
F3 |
91.524 |
|
F2 |
S1 |
F4 |
91.524 |
| F2 |
S1 |
F5 |
91.524 |
|
F2 |
S1 |
F6 |
91.524 |
| F3 |
S1 |
F4 |
89.959 |
|
F3 |
S1 |
F5 |
176.952 |
| F3 |
S1 |
F6 |
89.959 |
|
F4 |
S1 |
F5 |
89.959 |
| F4 |
S1 |
F6 |
176.952 |
|
F5 |
S1 |
F6 |
89.959 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability