Vibrational Frequencies calculated at BLYP/cc-pV(T+d)Z
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' |
3777 |
3761 |
0.00 |
|
|
|
2 |
A' |
694 |
691 |
0.00 |
|
|
|
3 |
A' |
629 |
627 |
0.00 |
|
|
|
4 |
A" |
303 |
302 |
320.12 |
|
|
|
5 |
A" |
276 |
275 |
17.87 |
|
|
|
6 |
E' |
3777 |
3761 |
82.30 |
|
|
|
6 |
E' |
3777 |
3761 |
82.26 |
|
|
|
7 |
E' |
908 |
904 |
134.78 |
|
|
|
7 |
E' |
908 |
904 |
134.75 |
|
|
|
8 |
E' |
654 |
652 |
199.08 |
|
|
|
8 |
E' |
654 |
652 |
199.11 |
|
|
|
9 |
E' |
219 |
218 |
25.67 |
|
|
|
9 |
E' |
219 |
218 |
25.67 |
|
|
|
10 |
E" |
348 |
347 |
0.00 |
|
|
|
10 |
E" |
348 |
347 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8746.2 cm
-1
Scaled (by 0.9958) Zero Point Vibrational Energy (zpe) 8709.5 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.618 |
|
|
|
2 |
O |
-0.401 |
|
|
|
3 |
O |
-0.401 |
|
|
|
4 |
O |
-0.401 |
|
|
|
5 |
H |
0.195 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.195 |
|
|
|
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 |
-27.682 |
0.000 |
0.000 |
y |
0.000 |
-27.682 |
0.000 |
z |
0.000 |
0.000 |
-27.880 |
|
Traceless |
| x | y | z |
x |
0.099 |
0.000 |
0.000 |
y |
0.000 |
0.099 |
0.000 |
z |
0.000 |
0.000 |
-0.198 |
|
Polar |
3z2-r2 | -0.396 |
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 |
5.445 |
0.001 |
0.000 |
y |
0.001 |
5.446 |
0.000 |
z |
0.000 |
0.000 |
4.336 |
<r2> (average value of r
2) Å
2
<r2> |
104.081 |
(<r2>)1/2 |
10.202 |