Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
519 |
503 |
0.00 |
|
|
|
2 |
Ag |
332 |
321 |
0.00 |
|
|
|
3 |
Ag |
212 |
206 |
0.00 |
|
|
|
4 |
Ag |
93 |
90 |
0.00 |
|
|
|
5 |
Au |
62 |
60 |
0.00 |
|
|
|
6 |
B1g |
606 |
586 |
0.00 |
|
|
|
7 |
B1g |
114 |
111 |
0.00 |
|
|
|
8 |
B1u |
421 |
408 |
127.92 |
|
|
|
9 |
B1u |
129 |
125 |
10.29 |
|
|
|
10 |
B2g |
280 |
271 |
0.00 |
|
|
|
11 |
B2g |
164 |
158 |
0.00 |
|
|
|
12 |
B2u |
614 |
595 |
292.68 |
|
|
|
13 |
B2u |
167 |
162 |
5.84 |
|
|
|
14 |
B2u |
18 |
17 |
0.61 |
|
|
|
15 |
B3g |
110 |
107 |
0.00 |
|
|
|
16 |
B3u |
480 |
464 |
349.23 |
|
|
|
17 |
B3u |
315 |
305 |
66.35 |
|
|
|
18 |
B3u |
135 |
131 |
17.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2385.0 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2309.4 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.461 |
|
|
|
2 |
Al |
0.461 |
|
|
|
3 |
Cl |
-0.083 |
|
|
|
4 |
Cl |
-0.083 |
|
|
|
5 |
Cl |
-0.189 |
|
|
|
6 |
Cl |
-0.189 |
|
|
|
7 |
Cl |
-0.189 |
|
|
|
8 |
Cl |
-0.189 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
18.959 |
0.000 |
0.000 |
y |
0.000 |
17.510 |
0.000 |
z |
0.000 |
0.000 |
14.028 |
<r2> (average value of r
2) Å
2
<r2> |
915.433 |
(<r2>)1/2 |
30.256 |