All results from a given calculation for PS (phosphorus sulfide)
using model chemistry: CCSD(T)=FULL/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
2Σ |
Energy calculated at CCSD(T)=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -738.840459 |
Energy at 298.15K | |
HF Energy | -738.292400 |
Nuclear repulsion energy | 66.372751 |
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/aug-cc-pV(T+d)Z
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pV(T+d)Z
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.926 |
P2 |
0.000 |
0.000 |
-0.988 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability