Vibrational Frequencies calculated at mPW1PW91/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' |
3803 |
3342 |
0.00 |
|
|
|
2 |
A' |
1021 |
898 |
0.00 |
|
|
|
3 |
A' |
720 |
633 |
0.00 |
|
|
|
4 |
A" |
337 |
297 |
149.63 |
|
|
|
5 |
A" |
239 |
210 |
66.75 |
|
|
|
6 |
E' |
3811 |
3349 |
67.87 |
|
|
|
6 |
E' |
3811 |
3349 |
67.86 |
|
|
|
7 |
E' |
1124 |
988 |
57.35 |
|
|
|
7 |
E' |
1124 |
988 |
57.35 |
|
|
|
8 |
E' |
947 |
832 |
113.24 |
|
|
|
8 |
E' |
947 |
832 |
113.23 |
|
|
|
9 |
E' |
215 |
189 |
21.89 |
|
|
|
9 |
E' |
215 |
189 |
21.89 |
|
|
|
10 |
E" |
360 |
316 |
0.00 |
|
|
|
10 |
E" |
360 |
316 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9516.8 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 8364.3 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 mPW1PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.900 |
|
|
|
2 |
O |
-0.438 |
|
|
|
3 |
O |
-0.438 |
|
|
|
4 |
O |
-0.438 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
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 |
-26.886 |
0.000 |
0.000 |
y |
0.000 |
-26.886 |
0.000 |
z |
0.000 |
0.000 |
-22.502 |
|
Traceless |
| x | y | z |
x |
-2.192 |
0.000 |
0.000 |
y |
0.000 |
-2.192 |
0.000 |
z |
0.000 |
0.000 |
4.384 |
|
Polar |
3z2-r2 | 8.768 |
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 |
3.315 |
0.000 |
0.000 |
y |
0.000 |
3.315 |
0.000 |
z |
0.000 |
0.000 |
0.790 |
<r2> (average value of r
2) Å
2
<r2> |
99.986 |
(<r2>)1/2 |
9.999 |