Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3924 |
3773 |
0.00 |
|
|
|
2 |
A' |
709 |
682 |
0.00 |
|
|
|
3 |
A' |
652 |
627 |
0.00 |
|
|
|
4 |
A" |
320 |
308 |
402.56 |
|
|
|
5 |
A" |
283 |
272 |
1.46 |
|
|
|
6 |
E' |
3922 |
3771 |
125.76 |
|
|
|
6 |
E' |
3922 |
3771 |
125.76 |
|
|
|
7 |
E' |
938 |
902 |
120.84 |
|
|
|
7 |
E' |
938 |
902 |
120.82 |
|
|
|
8 |
E' |
692 |
665 |
200.26 |
|
|
|
8 |
E' |
692 |
665 |
200.27 |
|
|
|
9 |
E' |
222 |
214 |
28.08 |
|
|
|
9 |
E' |
222 |
214 |
28.08 |
|
|
|
10 |
E" |
354 |
341 |
0.00 |
|
|
|
10 |
E" |
354 |
341 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9071.8 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8722.5 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.748 |
|
|
|
2 |
O |
-0.427 |
|
|
|
3 |
O |
-0.427 |
|
|
|
4 |
O |
-0.427 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.379 |
0.000 |
0.000 |
y |
0.000 |
-27.379 |
0.000 |
z |
0.000 |
0.000 |
-27.199 |
|
Traceless |
| x | y | z |
x |
-0.090 |
0.000 |
0.000 |
y |
0.000 |
-0.090 |
0.000 |
z |
0.000 |
0.000 |
0.181 |
|
Polar |
3z2-r2 | 0.361 |
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 |
4.593 |
-0.000 |
0.000 |
y |
-0.000 |
4.593 |
0.000 |
z |
0.000 |
0.000 |
3.267 |
<r2> (average value of r
2) Å
2
<r2> |
104.728 |
(<r2>)1/2 |
10.234 |