Vibrational Frequencies calculated at B97D3/cc-pVQZ
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 |
2046 |
2046 |
414.97 |
92.38 |
0.11 |
0.19 |
2 |
Σ |
535 |
535 |
170.81 |
20.97 |
0.69 |
0.82 |
3 |
Π |
70 |
70 |
3.20 |
6.96 |
0.75 |
0.86 |
3 |
Π |
70 |
70 |
3.20 |
6.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1359.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1359.8 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.335 |
|
|
|
2 |
N |
-0.282 |
|
|
|
3 |
C |
-0.053 |
|
|
|
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 |
3.092 |
3.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.198 |
0.000 |
0.000 |
y |
0.000 |
-22.198 |
0.000 |
z |
0.000 |
0.000 |
-31.676 |
|
Traceless |
| x | y | z |
x |
4.739 |
0.000 |
0.000 |
y |
0.000 |
4.739 |
0.000 |
z |
0.000 |
0.000 |
-9.478 |
|
Polar |
3z2-r2 | -18.955 |
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 |
7.400 |
0.000 |
0.000 |
y |
0.000 |
7.400 |
0.000 |
z |
0.000 |
0.000 |
9.637 |
<r2> (average value of r
2) Å
2
<r2> |
58.587 |
(<r2>)1/2 |
7.654 |