Vibrational Frequencies calculated at PBEPBE/6-31G**
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 |
2934 |
2894 |
65.13 |
|
|
|
2 |
A1 |
1059 |
1044 |
63.27 |
|
|
|
3 |
A1 |
626 |
617 |
10.20 |
|
|
|
4 |
E |
3018 |
2977 |
33.21 |
|
|
|
4 |
E |
3018 |
2977 |
33.20 |
|
|
|
5 |
E |
1420 |
1401 |
10.49 |
|
|
|
5 |
E |
1420 |
1401 |
10.49 |
|
|
|
6 |
E |
473 |
466 |
227.58 |
|
|
|
6 |
E |
473 |
466 |
227.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7220.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7121.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.321 |
|
|
|
2 |
C |
-0.602 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.094 |
|
|
|
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 |
-4.781 |
4.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.919 |
0.000 |
0.000 |
y |
0.000 |
-11.919 |
0.000 |
z |
0.000 |
0.000 |
-2.222 |
|
Traceless |
| x | y | z |
x |
-4.849 |
0.000 |
0.000 |
y |
0.000 |
-4.849 |
0.000 |
z |
0.000 |
0.000 |
9.697 |
|
Polar |
3z2-r2 | 19.395 |
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 |
5.053 |
0.000 |
0.000 |
y |
0.000 |
5.054 |
0.001 |
z |
0.000 |
0.001 |
7.841 |
<r2> (average value of r
2) Å
2
<r2> |
19.090 |
(<r2>)1/2 |
4.369 |