Vibrational Frequencies calculated at wB97X-D/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 |
Σ |
2142 |
2040 |
471.02 |
77.09 |
0.14 |
0.25 |
2 |
Σ |
536 |
510 |
202.05 |
16.98 |
0.74 |
0.85 |
3 |
Π |
176 |
167 |
0.91 |
9.48 |
0.75 |
0.86 |
3 |
Π |
176 |
167 |
0.91 |
9.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1514.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1442.0 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.224 |
|
|
|
2 |
N |
-0.172 |
|
|
|
3 |
C |
-0.052 |
|
|
|
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 |
3.063 |
3.063 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.183 |
0.000 |
0.000 |
y |
0.000 |
-22.183 |
0.000 |
z |
0.000 |
0.000 |
-31.872 |
|
Traceless |
| x | y | z |
x |
4.845 |
0.000 |
0.000 |
y |
0.000 |
4.845 |
0.000 |
z |
0.000 |
0.000 |
-9.689 |
|
Polar |
3z2-r2 | -19.378 |
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 |
7.051 |
0.000 |
0.000 |
y |
0.000 |
7.051 |
0.000 |
z |
0.000 |
0.000 |
9.344 |
<r2> (average value of r
2) Å
2
<r2> |
58.598 |
(<r2>)1/2 |
7.655 |