Vibrational Frequencies calculated at B1B95/3-21G
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 |
2090 |
2000 |
389.35 |
78.53 |
0.16 |
0.27 |
2 |
Σ |
605 |
578 |
149.90 |
19.76 |
0.71 |
0.83 |
3 |
Π |
173 |
166 |
1.75 |
9.78 |
0.75 |
0.86 |
3 |
Π |
173 |
166 |
1.75 |
9.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1520.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1454.8 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.431 |
|
|
|
2 |
N |
-0.656 |
|
|
|
3 |
C |
0.225 |
|
|
|
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 |
2.223 |
2.223 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.707 |
0.000 |
0.000 |
y |
0.000 |
-21.707 |
0.000 |
z |
0.000 |
0.000 |
-32.290 |
|
Traceless |
| x | y | z |
x |
5.291 |
0.000 |
0.000 |
y |
0.000 |
5.291 |
0.000 |
z |
0.000 |
0.000 |
-10.583 |
|
Polar |
3z2-r2 | -21.165 |
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 |
6.310 |
0.000 |
0.000 |
y |
0.000 |
6.310 |
0.000 |
z |
0.000 |
0.000 |
8.561 |
<r2> (average value of r
2) Å
2
<r2> |
57.883 |
(<r2>)1/2 |
7.608 |