Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3908 |
3731 |
0.00 |
|
|
|
2 |
A' |
711 |
679 |
0.00 |
|
|
|
3 |
A' |
666 |
636 |
0.00 |
|
|
|
4 |
A" |
313 |
299 |
446.58 |
|
|
|
5 |
A" |
260 |
248 |
44.16 |
|
|
|
6 |
E' |
3906 |
3730 |
101.78 |
|
|
|
6 |
E' |
3906 |
3730 |
101.70 |
|
|
|
7 |
E' |
966 |
923 |
160.29 |
|
|
|
7 |
E' |
966 |
923 |
160.28 |
|
|
|
8 |
E' |
692 |
661 |
239.67 |
|
|
|
8 |
E' |
692 |
661 |
239.44 |
|
|
|
9 |
E' |
224 |
214 |
32.93 |
|
|
|
9 |
E' |
224 |
214 |
32.95 |
|
|
|
10 |
E" |
338 |
323 |
0.00 |
|
|
|
10 |
E" |
338 |
323 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9055.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8646.4 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.035 |
|
|
|
2 |
O |
-0.773 |
|
|
|
3 |
O |
-0.773 |
|
|
|
4 |
O |
-0.773 |
|
|
|
5 |
H |
0.428 |
|
|
|
6 |
H |
0.428 |
|
|
|
7 |
H |
0.428 |
|
|
|
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 |
-27.088 |
0.000 |
0.000 |
y |
0.000 |
-27.088 |
0.000 |
z |
0.000 |
0.000 |
-26.889 |
|
Traceless |
| x | y | z |
x |
-0.099 |
0.000 |
0.000 |
y |
0.000 |
-0.099 |
0.000 |
z |
0.000 |
0.000 |
0.199 |
|
Polar |
3z2-r2 | 0.397 |
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 |
4.346 |
-0.004 |
0.000 |
y |
-0.004 |
4.344 |
0.000 |
z |
0.000 |
0.000 |
3.016 |
<r2> (average value of r
2) Å
2
<r2> |
102.540 |
(<r2>)1/2 |
10.126 |