Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
1576 |
1517 |
0.00 |
66.37 |
0.31 |
0.47 |
2 |
Ag |
266 |
256 |
0.00 |
12.65 |
0.12 |
0.22 |
3 |
Ag |
146 |
140 |
0.00 |
2.30 |
0.58 |
0.73 |
4 |
Au |
56 |
54 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
631 |
608 |
32.25 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
189 |
182 |
0.12 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
502 |
484 |
0.00 |
0.24 |
0.75 |
0.86 |
8 |
B2u |
744 |
716 |
118.44 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
118 |
113 |
0.15 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
866 |
834 |
0.00 |
3.55 |
0.75 |
0.86 |
11 |
B3g |
212 |
204 |
0.00 |
2.74 |
0.75 |
0.86 |
12 |
B3u |
251 |
241 |
1.58 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2778.3 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2674.4 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.025 |
|
|
|
2 |
C |
-0.025 |
|
|
|
3 |
Br |
0.013 |
|
|
|
4 |
Br |
0.013 |
|
|
|
5 |
Br |
0.013 |
|
|
|
6 |
Br |
0.013 |
|
|
|
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 |
-84.970 |
0.000 |
0.000 |
y |
0.000 |
-79.511 |
0.000 |
z |
0.000 |
0.000 |
-82.490 |
|
Traceless |
| x | y | z |
x |
-3.969 |
0.000 |
0.000 |
y |
0.000 |
4.219 |
0.000 |
z |
0.000 |
0.000 |
-0.250 |
|
Polar |
3z2-r2 | -0.499 |
x2-y2 | -5.459 |
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 |
9.138 |
0.000 |
0.000 |
y |
0.000 |
18.461 |
0.000 |
z |
0.000 |
0.000 |
18.944 |
<r2> (average value of r
2) Å
2
<r2> |
812.142 |
(<r2>)1/2 |
28.498 |