Vibrational Frequencies calculated at PBEPBE/TZVP
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 |
2170 |
2146 |
99.19 |
75.47 |
0.13 |
0.23 |
2 |
Σ |
446 |
441 |
153.00 |
23.21 |
0.68 |
0.81 |
3 |
Π |
141 |
139 |
4.80 |
9.81 |
0.75 |
0.86 |
3 |
Π |
141 |
139 |
4.80 |
9.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1448.7 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1432.4 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.331 |
|
|
|
2 |
C |
-0.311 |
|
|
|
3 |
N |
-0.020 |
|
|
|
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 |
3.468 |
3.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.967 |
0.000 |
0.000 |
y |
0.000 |
-21.967 |
0.000 |
z |
0.000 |
0.000 |
-31.854 |
|
Traceless |
| x | y | z |
x |
4.943 |
0.000 |
0.000 |
y |
0.000 |
4.943 |
0.000 |
z |
0.000 |
0.000 |
-9.887 |
|
Polar |
3z2-r2 | -19.773 |
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 |
6.537 |
0.000 |
0.000 |
y |
0.000 |
6.537 |
0.000 |
z |
0.000 |
0.000 |
9.930 |
<r2> (average value of r
2) Å
2
<r2> |
66.978 |
(<r2>)1/2 |
8.184 |