Vibrational Frequencies calculated at PBEPBE/TZVP
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 |
1092 |
1080 |
12.23 |
4.12 |
0.73 |
0.84 |
2 |
A1 |
709 |
701 |
118.09 |
12.88 |
0.18 |
0.30 |
3 |
B2 |
506 |
500 |
31.59 |
1.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1153.6 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1140.7 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.636 |
|
|
|
2 |
O |
-0.318 |
|
|
|
3 |
O |
-0.318 |
|
|
|
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 |
5.839 |
5.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.754 |
0.000 |
0.000 |
y |
0.000 |
-15.723 |
0.000 |
z |
0.000 |
0.000 |
-5.445 |
|
Traceless |
| x | y | z |
x |
-2.170 |
0.000 |
0.000 |
y |
0.000 |
-6.623 |
0.000 |
z |
0.000 |
0.000 |
8.793 |
|
Polar |
3z2-r2 | 17.587 |
x2-y2 | 2.969 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.147 |
0.000 |
0.000 |
y |
0.000 |
3.305 |
0.000 |
z |
0.000 |
0.000 |
2.710 |
<r2> (average value of r
2) Å
2
<r2> |
21.521 |
(<r2>)1/2 |
4.639 |