All results from a given calculation for SF6 (Sulfur Hexafluoride)
using model chemistry: MP4/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
OH |
1A1G |
Energy calculated at MP4/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -996.101433 |
Energy at 298.15K | |
HF Energy | -994.292452 |
Nuclear repulsion energy | 563.994593 |
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 MP4/6-311+G(3df,2p)
Geometric Data calculated at MP4/6-311+G(3df,2p)
Point Group is Oh
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
0.000 |
1.569 |
F3 |
0.000 |
1.569 |
0.000 |
F4 |
1.569 |
0.000 |
0.000 |
F5 |
0.000 |
-1.569 |
0.000 |
F6 |
-1.569 |
0.000 |
0.000 |
F7 |
0.000 |
0.000 |
-1.569 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 1.5694 | 1.5694 | 1.5694 | 1.5694 | 1.5694 | 1.5694 |
F2 | 1.5694 | | 2.2195 | 2.2195 | 2.2195 | 2.2195 | 3.1389 | F3 | 1.5694 | 2.2195 | | 2.2195 | 3.1389 | 2.2195 | 2.2195 | F4 | 1.5694 | 2.2195 | 2.2195 | | 2.2195 | 3.1389 | 2.2195 | F5 | 1.5694 | 2.2195 | 3.1389 | 2.2195 | | 2.2195 | 2.2195 | F6 | 1.5694 | 2.2195 | 2.2195 | 3.1389 | 2.2195 | | 2.2195 | F7 | 1.5694 | 3.1389 | 2.2195 | 2.2195 | 2.2195 | 2.2195 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
90.000 |
|
F2 |
S1 |
F4 |
90.000 |
F2 |
S1 |
F5 |
90.000 |
|
F2 |
S1 |
F6 |
90.000 |
F2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
90.000 |
F3 |
S1 |
F5 |
180.000 |
|
F3 |
S1 |
F6 |
90.000 |
F3 |
S1 |
F7 |
90.000 |
|
F4 |
S1 |
F5 |
90.000 |
F4 |
S1 |
F6 |
180.000 |
|
F4 |
S1 |
F7 |
90.000 |
F5 |
S1 |
F6 |
90.000 |
|
F5 |
S1 |
F7 |
90.000 |
F6 |
S1 |
F7 |
90.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability