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S1C2
Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pCVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/aug-cc-pCVTZ
| | hartrees |
| Energy at 0K | -722.439408 |
| Energy at 298.15K | |
| HF Energy | -721.319250 |
| Nuclear repulsion energy | 91.187093 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.563 |
| Na2 |
0.000 |
2.223 |
-0.409 |
| Na3 |
0.000 |
-2.223 |
-0.409 |
Atom - Atom Distances (Å)
| |
S1 |
Na2 |
Na3 |
| S1 | | 2.4259 | 2.4259 |
Na2 | 2.4259 | | 4.4456 | Na3 | 2.4259 | 4.4456 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Na2 |
S1 |
Na3 |
132.775 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability