Jump to
S1C2
Energy calculated at MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -412.821606 |
Energy at 298.15K | |
HF Energy | -412.523115 |
Nuclear repulsion energy | 25.713553 |
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 MP4=FULL/aug-cc-pVTZ
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 |
2.068 |
Li3 |
0.000 |
0.000 |
-2.068 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0681 | 2.0681 |
Li2 | 2.0681 | | 4.1362 | Li3 | 2.0681 | 4.1362 | |
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 MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -412.821625 |
Energy at 298.15K | -412.821832 |
HF Energy | -412.523051 |
Nuclear repulsion energy | 25.703984 |
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 MP4=FULL/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.091 |
Li2 |
0.000 |
2.043 |
-0.242 |
Li3 |
0.000 |
-2.043 |
-0.242 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0703 | 2.0703 |
Li2 | 2.0703 | | 4.0865 | Li3 | 2.0703 | 4.0865 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
161.476 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability