All results from a given calculation for S2 (Sulfur diatomic)
using model chemistry: CCD/cc-pV(D+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D*H |
3Σg |
Energy calculated at CCD/cc-pV(D+d)Z
| | hartrees |
| Energy at 0K | -795.329943 |
| Energy at 298.15K | |
| HF Energy | -795.067389 |
| Nuclear repulsion energy | 71.099447 |
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 CCD/cc-pV(D+d)Z
Geometric Data calculated at CCD/cc-pV(D+d)Z
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.948 |
| S2 |
0.000 |
0.000 |
-0.948 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability