Vibrational Frequencies calculated at B97D3/6-31G
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' |
3822 |
3822 |
0.00 |
|
|
|
2 |
A' |
705 |
705 |
0.00 |
|
|
|
3 |
A' |
473 |
473 |
0.00 |
|
|
|
4 |
A" |
337 |
337 |
687.22 |
|
|
|
5 |
A" |
261 |
261 |
14.19 |
|
|
|
6 |
E' |
3824 |
3824 |
81.53 |
|
|
|
6 |
E' |
3824 |
3824 |
81.59 |
|
|
|
7 |
E' |
944 |
944 |
96.65 |
|
|
|
7 |
E' |
944 |
944 |
96.59 |
|
|
|
8 |
E' |
461 |
461 |
309.35 |
|
|
|
8 |
E' |
461 |
461 |
309.15 |
|
|
|
9 |
E' |
225 |
225 |
47.45 |
|
|
|
9 |
E' |
225 |
225 |
47.46 |
|
|
|
10 |
E" |
330 |
330 |
0.00 |
|
|
|
10 |
E" |
330 |
330 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8582.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8582.3 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 B97D3/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.391 |
|
|
|
2 |
O |
-0.862 |
|
|
|
3 |
O |
-0.862 |
|
|
|
4 |
O |
-0.862 |
|
|
|
5 |
H |
0.399 |
|
|
|
6 |
H |
0.399 |
|
|
|
7 |
H |
0.399 |
|
|
|
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 |
-26.616 |
0.000 |
0.000 |
y |
0.000 |
-26.616 |
0.000 |
z |
0.000 |
0.000 |
-27.606 |
|
Traceless |
| x | y | z |
x |
0.495 |
0.000 |
0.000 |
y |
0.000 |
0.495 |
0.000 |
z |
0.000 |
0.000 |
-0.991 |
|
Polar |
3z2-r2 | -1.981 |
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 |
4.790 |
0.001 |
0.000 |
y |
0.001 |
4.791 |
0.000 |
z |
0.000 |
0.000 |
2.739 |
<r2> (average value of r
2) Å
2
<r2> |
107.183 |
(<r2>)1/2 |
10.353 |