Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
1151 |
1097 |
0.00 |
|
|
|
2 |
A1 |
412 |
392 |
0.00 |
|
|
|
3 |
A1 |
176 |
167 |
0.00 |
|
|
|
4 |
B1 |
22 |
21 |
0.00 |
|
|
|
5 |
B2 |
744 |
709 |
167.94 |
|
|
|
6 |
B2 |
298 |
284 |
4.93 |
|
|
|
7 |
E |
943 |
899 |
313.71 |
|
|
|
7 |
E |
943 |
899 |
313.71 |
|
|
|
8 |
E |
495 |
472 |
8.20 |
|
|
|
8 |
E |
495 |
472 |
8.20 |
|
|
|
9 |
E |
97 |
93 |
1.01 |
|
|
|
9 |
E |
97 |
93 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2936.7 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 2798.9 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.080 |
|
|
|
2 |
B |
0.080 |
|
|
|
3 |
Cl |
-0.040 |
|
|
|
4 |
Cl |
-0.040 |
|
|
|
5 |
Cl |
-0.040 |
|
|
|
6 |
Cl |
-0.040 |
|
|
|
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 |
-60.674 |
0.000 |
0.000 |
y |
0.000 |
-60.674 |
0.000 |
z |
0.000 |
0.000 |
-63.283 |
|
Traceless |
| x | y | z |
x |
1.305 |
0.000 |
0.000 |
y |
0.000 |
1.305 |
0.000 |
z |
0.000 |
0.000 |
-2.609 |
|
Polar |
3z2-r2 | -5.219 |
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 |
9.057 |
0.000 |
0.000 |
y |
0.000 |
9.057 |
0.000 |
z |
0.000 |
0.000 |
9.636 |
<r2> (average value of r
2) Å
2
<r2> |
403.209 |
(<r2>)1/2 |
20.080 |