Vibrational Frequencies calculated at B1B95/6-31G
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 |
2087 |
1991 |
395.80 |
84.86 |
0.14 |
0.25 |
2 |
Σ |
539 |
514 |
164.12 |
23.28 |
0.73 |
0.84 |
3 |
Π |
190 |
181 |
0.14 |
9.20 |
0.75 |
0.86 |
3 |
Π |
190 |
181 |
0.14 |
9.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1503.2 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1433.6 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.593 |
|
|
|
2 |
N |
-0.625 |
|
|
|
3 |
C |
0.031 |
|
|
|
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 |
2.782 |
2.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.619 |
0.000 |
0.000 |
y |
0.000 |
-21.619 |
0.000 |
z |
0.000 |
0.000 |
-31.826 |
|
Traceless |
| x | y | z |
x |
5.103 |
0.000 |
0.000 |
y |
0.000 |
5.103 |
0.000 |
z |
0.000 |
0.000 |
-10.207 |
|
Polar |
3z2-r2 | -20.414 |
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 |
6.308 |
0.000 |
0.000 |
y |
0.000 |
6.308 |
0.000 |
z |
0.000 |
0.000 |
8.979 |
<r2> (average value of r
2) Å
2
<r2> |
59.100 |
(<r2>)1/2 |
7.688 |