All results from a given calculation for S2 (Sulfur diatomic)
using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pV(D+d)Z
| hartrees |
Energy at 0K | -795.448512 |
Energy at 298.15K | |
HF Energy | -795.066747 |
Nuclear repulsion energy | 70.669562 |
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(T)=FULL/cc-pV(D+d)Z
Geometric Data calculated at CCSD(T)=FULL/cc-pV(D+d)Z
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.958 |
S2 |
0.000 |
0.000 |
-0.958 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability