Vibrational Frequencies calculated at M06-2X/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 |
1646 |
1567 |
0.00 |
70.62 |
0.31 |
0.47 |
2 |
Ag |
291 |
277 |
0.00 |
10.48 |
0.10 |
0.19 |
3 |
Ag |
156 |
149 |
0.00 |
2.13 |
0.56 |
0.72 |
4 |
Au |
62 |
59 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
680 |
648 |
26.96 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
203 |
193 |
0.07 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
535 |
509 |
0.00 |
0.79 |
0.75 |
0.86 |
8 |
B2u |
839 |
799 |
99.65 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
128 |
122 |
0.18 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
954 |
909 |
0.00 |
0.09 |
0.75 |
0.86 |
11 |
B3g |
227 |
216 |
0.00 |
2.07 |
0.75 |
0.86 |
12 |
B3u |
261 |
249 |
1.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2990.0 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2847.7 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 M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.267 |
|
|
|
2 |
C |
-0.267 |
|
|
|
3 |
Br |
0.134 |
|
|
|
4 |
Br |
0.134 |
|
|
|
5 |
Br |
0.134 |
|
|
|
6 |
Br |
0.134 |
|
|
|
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 |
-84.036 |
0.000 |
0.000 |
y |
0.000 |
-78.759 |
0.000 |
z |
0.000 |
0.000 |
-81.656 |
|
Traceless |
| x | y | z |
x |
-3.828 |
0.000 |
0.000 |
y |
0.000 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
-0.259 |
|
Polar |
3z2-r2 | -0.518 |
x2-y2 | -5.277 |
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 |
8.985 |
0.000 |
0.000 |
y |
0.000 |
16.993 |
0.000 |
z |
0.000 |
0.000 |
17.772 |
<r2> (average value of r
2) Å
2
<r2> |
783.132 |
(<r2>)1/2 |
27.984 |