Jump to
S1C2
Energy calculated at MP2=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -413.078608 |
Energy at 298.15K | |
HF Energy | -412.522425 |
Nuclear repulsion energy | 25.634936 |
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 MP2=FULL/cc-pCVTZ
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 |
595 |
566 |
0.00 |
|
|
|
2 |
Σu |
688 |
655 |
308.36 |
|
|
|
3 |
Πu |
20i |
19i |
120.50 |
|
|
|
3 |
Πu |
20i |
19i |
120.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 621.5 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 591.1 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 MP2=FULL/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 |
2.081 |
Li3 |
0.000 |
0.000 |
-2.081 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0809 | 2.0809 |
Li2 | 2.0809 | | 4.1617 | Li3 | 2.0809 | 4.1617 | |
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 MP2=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -413.078676 |
Energy at 298.15K | -413.078886 |
HF Energy | -412.522111 |
Nuclear repulsion energy | 25.607537 |
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 MP2=FULL/cc-pCVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.441 |
Li2 |
0.000 |
1.313 |
-1.177 |
Li3 |
0.000 |
-1.313 |
-1.177 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0843 | 2.0843 |
Li2 | 2.0843 | | 2.6259 | Li3 | 2.0843 | 2.6259 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
78.088 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability