Vibrational Frequencies calculated at HF/CEP-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 |
Σ |
2265 |
2034 |
590.10 |
62.81 |
0.17 |
0.29 |
2 |
Σ |
537 |
482 |
198.99 |
11.34 |
0.74 |
0.85 |
3 |
Π |
89 |
80 |
0.11 |
10.71 |
0.75 |
0.86 |
3 |
Π |
89 |
80 |
0.11 |
10.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1489.9 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 1337.9 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.392 |
|
|
|
2 |
N |
-0.051 |
|
|
|
3 |
C |
-0.341 |
|
|
|
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 |
2.536 |
2.536 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.565 |
0.000 |
0.000 |
y |
0.000 |
-20.565 |
0.000 |
z |
0.000 |
0.000 |
-31.342 |
|
Traceless |
| x | y | z |
x |
5.388 |
0.000 |
0.000 |
y |
0.000 |
5.388 |
0.000 |
z |
0.000 |
0.000 |
-10.777 |
|
Polar |
3z2-r2 | -21.554 |
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 |
6.953 |
0.000 |
0.000 |
y |
0.000 |
6.953 |
0.000 |
z |
0.000 |
0.000 |
8.279 |
<r2> (average value of r
2) Å
2
<r2> |
35.285 |
(<r2>)1/2 |
5.940 |