Vibrational Frequencies calculated at M06-2X/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 |
2160 |
2057 |
449.51 |
79.81 |
0.11 |
0.20 |
2 |
Σ |
577 |
549 |
167.11 |
15.88 |
0.73 |
0.84 |
3 |
Π |
90 |
85 |
2.63 |
7.22 |
0.75 |
0.86 |
3 |
Π |
90 |
85 |
2.63 |
7.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1458.0 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1388.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.253 |
|
|
|
2 |
N |
-0.075 |
|
|
|
3 |
C |
-0.178 |
|
|
|
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 |
2.737 |
2.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.754 |
0.000 |
0.000 |
y |
0.000 |
-21.754 |
0.000 |
z |
0.000 |
0.000 |
-31.066 |
|
Traceless |
| x | y | z |
x |
4.656 |
0.000 |
0.000 |
y |
0.000 |
4.656 |
0.000 |
z |
0.000 |
0.000 |
-9.312 |
|
Polar |
3z2-r2 | -18.624 |
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 |
6.512 |
0.000 |
0.000 |
y |
0.000 |
6.512 |
0.000 |
z |
0.000 |
0.000 |
8.535 |
<r2> (average value of r
2) Å
2
<r2> |
57.239 |
(<r2>)1/2 |
7.566 |