All results from a given calculation for SF5 (Sulfur pentafluoride)
using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -896.352947 |
Energy at 298.15K | |
HF Energy | -894.792544 |
Nuclear repulsion energy | 415.179771 |
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 QCISD(T)/aug-cc-pVTZ
Geometric Data calculated at QCISD(T)/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 |
-1.351 |
F3 |
0.000 |
1.613 |
0.247 |
F4 |
-1.613 |
0.000 |
0.247 |
F5 |
0.000 |
-1.613 |
0.247 |
F6 |
1.613 |
0.000 |
0.247 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
S1 | | 1.5549 | 1.6135 | 1.6135 | 1.6135 | 1.6135 |
F2 | 1.5549 | | 2.2702 | 2.2702 | 2.2702 | 2.2702 | F3 | 1.6135 | 2.2702 | | 2.2810 | 3.2258 | 2.2810 | F4 | 1.6135 | 2.2702 | 2.2810 | | 2.2810 | 3.2258 | F5 | 1.6135 | 2.2702 | 3.2258 | 2.2810 | | 2.2810 | F6 | 1.6135 | 2.2702 | 2.2810 | 3.2258 | 2.2810 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
91.515 |
|
F2 |
S1 |
F4 |
91.515 |
F2 |
S1 |
F5 |
91.515 |
|
F2 |
S1 |
F6 |
91.515 |
F3 |
S1 |
F4 |
89.960 |
|
F3 |
S1 |
F5 |
176.969 |
F3 |
S1 |
F6 |
89.960 |
|
F4 |
S1 |
F5 |
89.960 |
F4 |
S1 |
F6 |
176.969 |
|
F5 |
S1 |
F6 |
89.960 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability