Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3869 |
3819 |
0.00 |
|
|
|
2 |
A' |
692 |
683 |
0.00 |
|
|
|
3 |
A' |
630 |
622 |
0.00 |
|
|
|
4 |
A" |
309 |
305 |
339.11 |
|
|
|
5 |
A" |
280 |
276 |
11.34 |
|
|
|
6 |
E' |
3869 |
3818 |
90.24 |
|
|
|
6 |
E' |
3869 |
3818 |
90.25 |
|
|
|
7 |
E' |
905 |
893 |
164.50 |
|
|
|
7 |
E' |
905 |
893 |
164.49 |
|
|
|
8 |
E' |
651 |
643 |
200.82 |
|
|
|
8 |
E' |
651 |
643 |
200.78 |
|
|
|
9 |
E' |
220 |
217 |
27.22 |
|
|
|
9 |
E' |
220 |
217 |
27.24 |
|
|
|
10 |
E" |
350 |
346 |
0.00 |
|
|
|
10 |
E" |
350 |
346 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8884.4 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 8768.9 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.299 |
|
|
|
2 |
O |
-0.654 |
|
|
|
3 |
O |
-0.654 |
|
|
|
4 |
O |
-0.654 |
|
|
|
5 |
H |
0.221 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
H |
0.221 |
|
|
|
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 |
-28.182 |
0.000 |
0.000 |
y |
0.000 |
-28.182 |
0.000 |
z |
0.000 |
0.000 |
-27.838 |
|
Traceless |
| x | y | z |
x |
-0.172 |
0.000 |
0.000 |
y |
0.000 |
-0.172 |
0.000 |
z |
0.000 |
0.000 |
0.344 |
|
Polar |
3z2-r2 | 0.687 |
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 |
5.854 |
0.001 |
0.000 |
y |
0.001 |
5.856 |
0.000 |
z |
0.000 |
0.000 |
4.892 |
<r2> (average value of r
2) Å
2
<r2> |
104.290 |
(<r2>)1/2 |
10.212 |