Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
3770 |
3750 |
0.00 |
|
|
|
2 |
A' |
712 |
709 |
0.00 |
|
|
|
3 |
A' |
653 |
649 |
0.00 |
|
|
|
4 |
A" |
288 |
287 |
319.32 |
|
|
|
5 |
A" |
274 |
273 |
4.30 |
|
|
|
6 |
E' |
3770 |
3749 |
73.88 |
|
|
|
6 |
E' |
3770 |
3749 |
73.83 |
|
|
|
7 |
E' |
926 |
921 |
111.50 |
|
|
|
7 |
E' |
926 |
921 |
111.45 |
|
|
|
8 |
E' |
693 |
689 |
195.98 |
|
|
|
8 |
E' |
693 |
689 |
196.04 |
|
|
|
9 |
E' |
217 |
216 |
22.99 |
|
|
|
9 |
E' |
217 |
216 |
23.00 |
|
|
|
10 |
E" |
343 |
341 |
0.00 |
|
|
|
10 |
E" |
343 |
341 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8798.2 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 8749.8 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.695 |
|
|
|
2 |
O |
-0.515 |
|
|
|
3 |
O |
-0.515 |
|
|
|
4 |
O |
-0.515 |
|
|
|
5 |
H |
0.283 |
|
|
|
6 |
H |
0.283 |
|
|
|
7 |
H |
0.283 |
|
|
|
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 |
-26.965 |
0.000 |
0.000 |
y |
0.000 |
-26.965 |
0.000 |
z |
0.000 |
0.000 |
-27.622 |
|
Traceless |
| x | y | z |
x |
0.328 |
0.000 |
0.000 |
y |
0.000 |
0.328 |
0.000 |
z |
0.000 |
0.000 |
-0.657 |
|
Polar |
3z2-r2 | -1.313 |
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 |
5.182 |
0.001 |
0.000 |
y |
0.001 |
5.183 |
0.000 |
z |
0.000 |
0.000 |
4.078 |
<r2> (average value of r
2) Å
2
<r2> |
103.436 |
(<r2>)1/2 |
10.170 |