Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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 |
2196 |
1939 |
314.88 |
32.34 |
0.28 |
0.44 |
2 |
Σ |
605 |
534 |
156.81 |
10.29 |
0.34 |
0.51 |
3 |
Π |
104 |
92 |
0.24 |
2.35 |
0.75 |
0.86 |
3 |
Π |
104 |
92 |
0.24 |
2.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1504.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1328.6 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.562 |
|
|
|
2 |
N |
-0.488 |
|
|
|
3 |
C |
-0.073 |
|
|
|
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 |
4.555 |
4.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.954 |
0.000 |
0.000 |
y |
0.000 |
-16.954 |
0.000 |
z |
0.000 |
0.000 |
-26.033 |
|
Traceless |
| x | y | z |
x |
4.539 |
0.000 |
0.000 |
y |
0.000 |
4.539 |
0.000 |
z |
0.000 |
0.000 |
-9.079 |
|
Polar |
3z2-r2 | -18.158 |
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 |
2.234 |
0.000 |
0.000 |
y |
0.000 |
2.234 |
0.000 |
z |
0.000 |
0.000 |
4.417 |
<r2> (average value of r
2) Å
2
<r2> |
55.549 |
(<r2>)1/2 |
7.453 |