Vibrational Frequencies calculated at B1B95/cc-pCVTZ
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 |
2136 |
2136 |
438.39 |
85.66 |
0.12 |
0.22 |
2 |
Σ |
548 |
548 |
181.16 |
16.11 |
0.73 |
0.84 |
3 |
Π |
91 |
91 |
3.00 |
7.82 |
0.75 |
0.86 |
3 |
Π |
91 |
91 |
3.00 |
7.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1432.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1432.6 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 B1B95/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.234 |
|
|
|
2 |
N |
-0.151 |
|
|
|
3 |
C |
-0.084 |
|
|
|
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 |
3.008 |
3.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.917 |
0.000 |
0.000 |
y |
0.000 |
-21.917 |
0.000 |
z |
0.000 |
0.000 |
-31.369 |
|
Traceless |
| x | y | z |
x |
4.726 |
0.000 |
0.000 |
y |
0.000 |
4.726 |
0.000 |
z |
0.000 |
0.000 |
-9.452 |
|
Polar |
3z2-r2 | -18.904 |
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 |
6.942 |
0.000 |
0.000 |
y |
0.000 |
6.942 |
0.000 |
z |
0.000 |
0.000 |
8.936 |
<r2> (average value of r
2) Å
2
<r2> |
57.616 |
(<r2>)1/2 |
7.591 |