Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
522 |
502 |
0.00 |
|
|
|
2 |
Ag |
333 |
320 |
0.00 |
|
|
|
3 |
Ag |
215 |
207 |
0.00 |
|
|
|
4 |
Ag |
95 |
91 |
0.00 |
|
|
|
5 |
Au |
62 |
60 |
0.00 |
|
|
|
6 |
B1g |
611 |
587 |
0.00 |
|
|
|
7 |
B1g |
117 |
113 |
0.00 |
|
|
|
8 |
B1u |
423 |
407 |
128.61 |
|
|
|
9 |
B1u |
131 |
126 |
9.78 |
|
|
|
10 |
B2g |
277 |
267 |
0.00 |
|
|
|
11 |
B2g |
166 |
160 |
0.00 |
|
|
|
12 |
B2u |
619 |
595 |
291.52 |
|
|
|
13 |
B2u |
170 |
164 |
5.49 |
|
|
|
14 |
B2u |
19 |
18 |
0.61 |
|
|
|
15 |
B3g |
113 |
108 |
0.00 |
|
|
|
16 |
B3u |
483 |
464 |
352.10 |
|
|
|
17 |
B3u |
317 |
305 |
69.40 |
|
|
|
18 |
B3u |
139 |
133 |
17.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2405.7 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2312.8 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.414 |
|
|
|
2 |
Al |
0.414 |
|
|
|
3 |
Cl |
-0.029 |
|
|
|
4 |
Cl |
-0.029 |
|
|
|
5 |
Cl |
-0.192 |
|
|
|
6 |
Cl |
-0.192 |
|
|
|
7 |
Cl |
-0.192 |
|
|
|
8 |
Cl |
-0.192 |
|
|
|
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 |
-107.410 |
0.000 |
0.000 |
y |
0.000 |
-105.212 |
0.000 |
z |
0.000 |
0.000 |
-93.996 |
|
Traceless |
| x | y | z |
x |
-7.806 |
0.000 |
0.000 |
y |
0.000 |
-4.509 |
0.000 |
z |
0.000 |
0.000 |
12.316 |
|
Polar |
3z2-r2 | 24.631 |
x2-y2 | -2.198 |
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 |
18.097 |
0.000 |
0.000 |
y |
0.000 |
16.740 |
0.000 |
z |
0.000 |
0.000 |
13.355 |
<r2> (average value of r
2) Å
2
<r2> |
908.484 |
(<r2>)1/2 |
30.141 |