Vibrational Frequencies calculated at PBEPBE/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1881 |
1864 |
0.00 |
|
|
|
2 |
Ag |
1459 |
1446 |
0.00 |
|
|
|
3 |
Ag |
668 |
662 |
0.00 |
|
|
|
4 |
Ag |
353 |
350 |
0.00 |
|
|
|
5 |
Au |
401 |
397 |
0.00 |
|
|
|
6 |
B1g |
1907 |
1889 |
0.00 |
|
|
|
7 |
B1g |
440 |
436 |
0.00 |
|
|
|
8 |
B1u |
1228 |
1217 |
292.24 |
|
|
|
9 |
B1u |
590 |
585 |
181.05 |
|
|
|
10 |
B2g |
1333 |
1321 |
0.00 |
|
|
|
11 |
B2g |
458 |
454 |
0.00 |
|
|
|
12 |
B2u |
1915 |
1897 |
322.13 |
|
|
|
13 |
B2u |
777 |
770 |
217.90 |
|
|
|
14 |
B2u |
205 |
203 |
6.05 |
|
|
|
15 |
B3g |
715 |
709 |
0.00 |
|
|
|
16 |
B3u |
1875 |
1858 |
123.19 |
|
|
|
17 |
B3u |
1403 |
1391 |
1032.48 |
|
|
|
18 |
B3u |
627 |
621 |
518.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9117.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9034.2 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.463 |
|
|
|
2 |
Al |
0.463 |
|
|
|
3 |
H |
-0.246 |
|
|
|
4 |
H |
-0.246 |
|
|
|
5 |
H |
-0.108 |
|
|
|
6 |
H |
-0.108 |
|
|
|
7 |
H |
-0.108 |
|
|
|
8 |
H |
-0.108 |
|
|
|
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 |
-31.771 |
0.000 |
0.000 |
y |
0.000 |
-36.308 |
0.000 |
z |
0.000 |
0.000 |
-29.392 |
|
Traceless |
| x | y | z |
x |
1.079 |
0.000 |
0.000 |
y |
0.000 |
-5.727 |
0.000 |
z |
0.000 |
0.000 |
4.648 |
|
Polar |
3z2-r2 | 9.296 |
x2-y2 | 4.538 |
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 |
10.738 |
0.000 |
0.000 |
y |
0.000 |
7.441 |
0.000 |
z |
0.000 |
0.000 |
5.562 |
<r2> (average value of r
2) Å
2
<r2> |
94.227 |
(<r2>)1/2 |
9.707 |