All results from a given calculation for S8 (Octasulfur)
using model chemistry: MP2=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D4D |
1A1 |
Energy calculated at MP2=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -3182.076740 |
Energy at 298.15K | |
HF Energy | -3180.408039 |
Nuclear repulsion energy | 1215.866987 |
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 MP2=FULL/cc-pVTZ
Geometric Data calculated at MP2=FULL/cc-pVTZ
Point Group is D4d
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
2.339 |
0.502 |
S2 |
2.339 |
0.000 |
0.502 |
S3 |
0.000 |
-2.339 |
0.502 |
S4 |
-2.339 |
0.000 |
0.502 |
S5 |
-1.654 |
1.654 |
-0.502 |
S6 |
-1.654 |
-1.654 |
-0.502 |
S7 |
1.654 |
-1.654 |
-0.502 |
S8 |
1.654 |
1.654 |
-0.502 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S4 |
S5 |
S6 |
S7 |
S8 |
S1 | | 3.3074 | 4.6774 | 3.3074 | 2.0523 | 4.4365 | 4.4365 | 2.0523 |
S2 | 3.3074 | | 3.3074 | 4.6774 | 4.4365 | 4.4365 | 2.0523 | 2.0523 | S3 | 4.6774 | 3.3074 | | 3.3074 | 4.4365 | 2.0523 | 2.0523 | 4.4365 | S4 | 3.3074 | 4.6774 | 3.3074 | | 2.0523 | 2.0523 | 4.4365 | 4.4365 | S5 | 2.0523 | 4.4365 | 4.4365 | 2.0523 | | 3.3074 | 4.6774 | 3.3074 | S6 | 4.4365 | 4.4365 | 2.0523 | 2.0523 | 3.3074 | | 3.3074 | 4.6774 | S7 | 4.4365 | 2.0523 | 2.0523 | 4.4365 | 4.6774 | 3.3074 | | 3.3074 | S8 | 2.0523 | 2.0523 | 4.4365 | 4.4365 | 3.3074 | 4.6774 | 3.3074 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S5 |
S4 |
107.371 |
|
S1 |
S8 |
S2 |
107.371 |
S2 |
S7 |
S3 |
107.371 |
|
S3 |
S6 |
S4 |
107.371 |
S5 |
S1 |
S8 |
107.371 |
|
S5 |
S4 |
S6 |
107.371 |
S6 |
S3 |
S7 |
107.371 |
|
S7 |
S2 |
S8 |
107.371 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability