Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3905 |
3865 |
30.66 |
|
|
|
2 |
Σ |
992 |
982 |
92.77 |
|
|
|
3 |
Π |
273 |
270 |
96.14 |
|
|
|
3 |
Π |
273 |
270 |
96.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2722.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2694.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.522 |
|
|
|
2 |
Li |
0.263 |
|
|
|
3 |
H |
0.259 |
|
|
|
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 |
-3.985 |
3.985 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.243 |
0.000 |
0.000 |
y |
0.000 |
-10.243 |
0.000 |
z |
0.000 |
0.000 |
1.430 |
|
Traceless |
| x | y | z |
x |
-5.836 |
0.000 |
0.000 |
y |
0.000 |
-5.836 |
0.000 |
z |
0.000 |
0.000 |
11.673 |
|
Polar |
3z2-r2 | 23.345 |
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 |
3.081 |
0.000 |
0.000 |
y |
0.000 |
3.081 |
0.000 |
z |
0.000 |
0.000 |
2.782 |
<r2> (average value of r
2) Å
2
<r2> |
11.251 |
(<r2>)1/2 |
3.354 |