Jump to
S1C2
Energy calculated at QCISD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -412.738406 |
Energy at 298.15K | |
HF Energy | -412.523158 |
Nuclear repulsion energy | 25.460383 |
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/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
584 |
562 |
0.00 |
|
|
|
2 |
Σu |
675 |
649 |
309.31 |
|
|
|
3 |
Πu |
30i |
29i |
135.72 |
|
|
|
3 |
Πu |
30i |
29i |
135.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 599.9 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 577.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at QCISD/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 |
2.089 |
Li3 |
0.000 |
0.000 |
-2.089 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0888 | 2.0888 |
Li2 | 2.0888 | | 4.1777 | Li3 | 2.0888 | 4.1777 | |
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 QCISD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -412.738579 |
Energy at 298.15K | -412.738796 |
HF Energy | -412.522775 |
Nuclear repulsion energy | 25.424806 |
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 QCISD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.199 |
Li2 |
0.000 |
1.967 |
-0.531 |
Li3 |
0.000 |
-1.967 |
-0.531 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0980 | 2.0980 |
Li2 | 2.0980 | | 3.9339 | Li3 | 2.0980 | 3.9339 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
139.289 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability