All results from a given calculation for SF6 (Sulfur Hexafluoride)
using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -996.495098 |
Energy at 298.15K | |
HF Energy | -994.370481 |
Nuclear repulsion energy | 569.853939 |
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=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/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 |
1.553 |
F3 |
0.000 |
1.553 |
0.000 |
F4 |
1.553 |
0.000 |
0.000 |
F5 |
0.000 |
-1.553 |
0.000 |
F6 |
-1.553 |
0.000 |
0.000 |
F7 |
0.000 |
0.000 |
-1.553 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 1.5534 | 1.5534 | 1.5534 | 1.5534 | 1.5534 | 1.5534 |
F2 | 1.5534 | | 2.1968 | 2.1968 | 2.1968 | 2.1968 | 3.1068 | F3 | 1.5534 | 2.1968 | | 2.1968 | 3.1068 | 2.1968 | 2.1968 | F4 | 1.5534 | 2.1968 | 2.1968 | | 2.1968 | 3.1068 | 2.1968 | F5 | 1.5534 | 2.1968 | 3.1068 | 2.1968 | | 2.1968 | 2.1968 | F6 | 1.5534 | 2.1968 | 2.1968 | 3.1068 | 2.1968 | | 2.1968 | F7 | 1.5534 | 3.1068 | 2.1968 | 2.1968 | 2.1968 | 2.1968 | |
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