Vibrational Frequencies calculated at M06-2X/6-31+G**
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 |
820 |
781 |
0.00 |
|
|
|
2 |
Σu |
1086 |
1034 |
392.19 |
|
|
|
3 |
Πu |
128 |
122 |
223.44 |
|
|
|
3 |
Πu |
128 |
122 |
223.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1080.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1028.9 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.730 |
|
|
|
2 |
Li |
0.365 |
|
|
|
3 |
Li |
0.365 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.958 |
0.000 |
0.000 |
y |
0.000 |
-12.958 |
0.000 |
z |
0.000 |
0.000 |
10.954 |
|
Traceless |
| x | y | z |
x |
-11.956 |
0.000 |
0.000 |
y |
0.000 |
-11.956 |
0.000 |
z |
0.000 |
0.000 |
23.912 |
|
Polar |
3z2-r2 | 47.824 |
x2-y2 | 0.000 |
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 |
4.566 |
0.000 |
0.000 |
y |
0.000 |
4.566 |
0.000 |
z |
0.000 |
0.000 |
5.941 |
<r2> (average value of r
2) Å
2
<r2> |
18.804 |
(<r2>)1/2 |
4.336 |