Vibrational Frequencies calculated at BLYP/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 |
A' |
3493 |
3232 |
0.00 |
|
|
|
2 |
A' |
1006 |
931 |
0.00 |
|
|
|
3 |
A' |
680 |
629 |
0.00 |
|
|
|
4 |
A" |
335 |
310 |
104.41 |
|
|
|
5 |
A" |
206 |
191 |
54.24 |
|
|
|
6 |
E' |
3501 |
3239 |
94.90 |
|
|
|
6 |
E' |
3501 |
3239 |
94.90 |
|
|
|
7 |
E' |
1093 |
1011 |
48.67 |
|
|
|
7 |
E' |
1093 |
1011 |
48.67 |
|
|
|
8 |
E' |
912 |
844 |
90.59 |
|
|
|
8 |
E' |
912 |
844 |
90.59 |
|
|
|
9 |
E' |
200 |
185 |
17.52 |
|
|
|
9 |
E' |
200 |
185 |
17.52 |
|
|
|
10 |
E" |
362 |
335 |
0.00 |
|
|
|
10 |
E" |
362 |
335 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8927.1 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8259.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.796 |
|
|
|
2 |
O |
-0.387 |
|
|
|
3 |
O |
-0.387 |
|
|
|
4 |
O |
-0.387 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.122 |
|
|
|
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 |
-26.750 |
0.000 |
0.000 |
y |
0.000 |
-26.750 |
0.000 |
z |
0.000 |
0.000 |
-22.867 |
|
Traceless |
| x | y | z |
x |
-1.942 |
0.000 |
0.000 |
y |
0.000 |
-1.942 |
0.000 |
z |
0.000 |
0.000 |
3.883 |
|
Polar |
3z2-r2 | 7.766 |
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 |
3.715 |
0.000 |
0.000 |
y |
0.000 |
3.715 |
0.000 |
z |
0.000 |
0.000 |
0.890 |
<r2> (average value of r
2) Å
2
<r2> |
102.588 |
(<r2>)1/2 |
10.129 |