Vibrational Frequencies calculated at TPSSh/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 |
A1 |
1148 |
1112 |
9.73 |
8.62 |
0.61 |
0.76 |
2 |
A1 |
749 |
725 |
109.47 |
15.39 |
0.10 |
0.17 |
3 |
B2 |
537 |
520 |
28.39 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1217.2 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 1178.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.362 |
|
|
|
2 |
O |
-0.181 |
|
|
|
3 |
O |
-0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
5.511 |
5.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.764 |
0.000 |
0.000 |
y |
0.000 |
3.527 |
0.000 |
z |
0.000 |
0.000 |
2.550 |
<r2> (average value of r
2) Å
2
<r2> |
20.810 |
(<r2>)1/2 |
4.562 |