Vibrational Frequencies calculated at M06-2X/6-31+G**
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' |
4001 |
3809 |
0.00 |
|
|
|
2 |
A' |
713 |
679 |
0.00 |
|
|
|
3 |
A' |
639 |
608 |
0.00 |
|
|
|
4 |
A" |
411 |
391 |
505.45 |
|
|
|
5 |
A" |
299 |
284 |
27.40 |
|
|
|
6 |
E' |
3999 |
3808 |
161.42 |
|
|
|
6 |
E' |
3999 |
3808 |
161.81 |
|
|
|
7 |
E' |
958 |
912 |
212.28 |
|
|
|
7 |
E' |
957 |
912 |
213.18 |
|
|
|
8 |
E' |
652 |
621 |
248.41 |
|
|
|
8 |
E' |
652 |
621 |
247.25 |
|
|
|
9 |
E' |
225 |
214 |
37.35 |
|
|
|
9 |
E' |
225 |
214 |
37.25 |
|
|
|
10 |
E" |
437 |
416 |
0.00 |
|
|
|
10 |
E" |
437 |
416 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9300.1 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8855.6 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.543 |
|
|
|
2 |
O |
-0.555 |
|
|
|
3 |
O |
-0.555 |
|
|
|
4 |
O |
-0.555 |
|
|
|
5 |
H |
0.374 |
|
|
|
6 |
H |
0.374 |
|
|
|
7 |
H |
0.374 |
|
|
|
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 |
-27.736 |
0.000 |
0.000 |
y |
0.000 |
-27.736 |
0.000 |
z |
0.000 |
0.000 |
-27.744 |
|
Traceless |
| x | y | z |
x |
0.004 |
0.000 |
0.000 |
y |
0.000 |
0.004 |
0.000 |
z |
0.000 |
0.000 |
-0.008 |
|
Polar |
3z2-r2 | -0.016 |
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 |
4.686 |
0.013 |
0.000 |
y |
0.013 |
4.685 |
0.000 |
z |
0.000 |
0.000 |
3.586 |
<r2> (average value of r
2) Å
2
<r2> |
103.400 |
(<r2>)1/2 |
10.169 |