Jump to
S1C2
Energy calculated at CISD/cc-pCVTZ
| hartrees |
Energy at 0K | -412.722804 |
Energy at 298.15K | |
HF Energy | -412.522435 |
Nuclear repulsion energy | 25.565342 |
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 CISD/cc-pCVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
0.000 |
2.085 |
Li3 |
0.000 |
0.000 |
-2.085 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0848 | 2.0848 |
Li2 | 2.0848 | | 4.1697 | Li3 | 2.0848 | 4.1697 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/cc-pCVTZ
| hartrees |
Energy at 0K | -412.722820 |
Energy at 298.15K | -412.723008 |
HF Energy | -412.522291 |
Nuclear repulsion energy | 25.547004 |
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 CISD/cc-pCVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.442 |
Li2 |
0.000 |
1.313 |
-1.178 |
Li3 |
0.000 |
-1.313 |
-1.178 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0849 | 2.0849 |
Li2 | 2.0849 | | 2.6260 | Li3 | 2.0849 | 2.6260 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
78.067 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability