All results from a given calculation for SSO (Disulfur monoxide)
using model chemistry: QCISD(T)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -870.790368 |
| Energy at 298.15K | |
| HF Energy | -869.949906 |
| Nuclear repulsion energy | 141.022880 |
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 QCISD(T)=FULL/cc-pVQZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
1.460 |
0.804 |
0.000 |
| S2 |
0.000 |
0.675 |
0.000 |
| S3 |
-0.730 |
-1.077 |
0.000 |
Atom - Atom Distances (Å)
| |
O1 |
S2 |
S3 |
| O1 | | 1.4660 | 2.8873 |
S2 | 1.4660 | | 1.8984 | S3 | 2.8873 | 1.8984 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
S2 |
S3 |
117.659 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability