Vibrational Frequencies calculated at SVWN/6-31G**
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 |
2220 |
2184 |
102.82 |
70.49 |
0.11 |
0.21 |
2 |
Σ |
471 |
464 |
139.08 |
23.65 |
0.72 |
0.84 |
3 |
Π |
155 |
153 |
8.61 |
9.10 |
0.75 |
0.86 |
3 |
Π |
155 |
153 |
8.61 |
9.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1500.9 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 1476.4 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.264 |
|
|
|
2 |
C |
0.040 |
|
|
|
3 |
N |
-0.304 |
|
|
|
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 |
2.828 |
2.828 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.471 |
0.000 |
0.000 |
y |
0.000 |
-21.471 |
0.000 |
z |
0.000 |
0.000 |
-31.674 |
|
Traceless |
| x | y | z |
x |
5.102 |
0.000 |
0.000 |
y |
0.000 |
5.102 |
0.000 |
z |
0.000 |
0.000 |
-10.203 |
|
Polar |
3z2-r2 | -20.406 |
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 |
6.082 |
0.000 |
0.000 |
y |
0.000 |
6.082 |
0.000 |
z |
0.000 |
0.000 |
9.259 |
<r2> (average value of r
2) Å
2
<r2> |
65.510 |
(<r2>)1/2 |
8.094 |