All results from a given calculation for SF6 (Sulfur Hexafluoride)
using model chemistry: CCSD/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
OH |
1A1G |
Energy calculated at CCSD/cc-pVQZ
| hartrees |
Energy at 0K | -996.243695 |
Energy at 298.15K | |
HF Energy | -994.369828 |
Nuclear repulsion energy | 568.940560 |
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/cc-pVQZ
Geometric Data calculated at CCSD/cc-pVQZ
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 |
1.556 |
F3 |
0.000 |
1.556 |
0.000 |
F4 |
1.556 |
0.000 |
0.000 |
F5 |
0.000 |
-1.556 |
0.000 |
F6 |
-1.556 |
0.000 |
0.000 |
F7 |
0.000 |
0.000 |
-1.556 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 1.5559 | 1.5559 | 1.5559 | 1.5559 | 1.5559 | 1.5559 |
F2 | 1.5559 | | 2.2004 | 2.2004 | 2.2004 | 2.2004 | 3.1118 | F3 | 1.5559 | 2.2004 | | 2.2004 | 3.1118 | 2.2004 | 2.2004 | F4 | 1.5559 | 2.2004 | 2.2004 | | 2.2004 | 3.1118 | 2.2004 | F5 | 1.5559 | 2.2004 | 3.1118 | 2.2004 | | 2.2004 | 2.2004 | F6 | 1.5559 | 2.2004 | 2.2004 | 3.1118 | 2.2004 | | 2.2004 | F7 | 1.5559 | 3.1118 | 2.2004 | 2.2004 | 2.2004 | 2.2004 | |
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