Vibrational Frequencies calculated at B97D3/6-311G**
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 |
1519 |
1497 |
0.00 |
54.23 |
0.27 |
0.43 |
2 |
Ag |
257 |
253 |
0.00 |
13.46 |
0.16 |
0.28 |
3 |
Ag |
146 |
144 |
0.00 |
3.30 |
0.66 |
0.80 |
4 |
Au |
52 |
51 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
610 |
601 |
39.50 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
187 |
185 |
0.28 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
451 |
444 |
0.00 |
0.59 |
0.75 |
0.86 |
8 |
B2u |
704 |
694 |
163.69 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
117 |
116 |
0.19 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
825 |
814 |
0.00 |
2.51 |
0.75 |
0.86 |
11 |
B3g |
204 |
201 |
0.00 |
2.99 |
0.75 |
0.86 |
12 |
B3u |
242 |
239 |
3.43 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2657.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2619.1 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.206 |
|
|
|
2 |
C |
-0.206 |
|
|
|
3 |
Br |
0.103 |
|
|
|
4 |
Br |
0.103 |
|
|
|
5 |
Br |
0.103 |
|
|
|
6 |
Br |
0.103 |
|
|
|
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 |
-84.732 |
0.000 |
0.000 |
y |
0.000 |
-77.936 |
0.000 |
z |
0.000 |
0.000 |
-81.068 |
|
Traceless |
| x | y | z |
x |
-5.230 |
0.000 |
0.000 |
y |
0.000 |
4.964 |
0.000 |
z |
0.000 |
0.000 |
0.266 |
|
Polar |
3z2-r2 | 0.532 |
x2-y2 | -6.796 |
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 |
5.998 |
0.000 |
0.000 |
y |
0.000 |
17.216 |
0.000 |
z |
0.000 |
0.000 |
17.265 |
<r2> (average value of r
2) Å
2
<r2> |
820.986 |
(<r2>)1/2 |
28.653 |