Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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 |
1628 |
1628 |
0.00 |
72.83 |
0.31 |
0.47 |
2 |
Ag |
279 |
279 |
0.00 |
12.40 |
0.10 |
0.18 |
3 |
Ag |
151 |
151 |
0.00 |
1.99 |
0.53 |
0.70 |
4 |
Au |
58 |
58 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
661 |
661 |
27.89 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
196 |
196 |
0.10 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
520 |
520 |
0.00 |
0.43 |
0.75 |
0.86 |
8 |
B2u |
791 |
791 |
104.56 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
123 |
123 |
0.17 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
910 |
910 |
0.00 |
2.79 |
0.75 |
0.86 |
11 |
B3g |
220 |
220 |
0.00 |
2.27 |
0.75 |
0.86 |
12 |
B3u |
254 |
254 |
1.14 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2894.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2894.9 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 M06-2X/6-311+G(3df,2p)
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 |
-85.419 |
0.000 |
0.000 |
y |
0.000 |
-79.663 |
0.000 |
z |
0.000 |
0.000 |
-82.551 |
|
Traceless |
| x | y | z |
x |
-4.312 |
0.000 |
0.000 |
y |
0.000 |
4.322 |
0.000 |
z |
0.000 |
0.000 |
-0.010 |
|
Polar |
3z2-r2 | -0.020 |
x2-y2 | -5.757 |
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 |
10.618 |
0.000 |
0.000 |
y |
0.000 |
18.679 |
0.000 |
z |
0.000 |
0.000 |
19.406 |
<r2> (average value of r
2) Å
2
<r2> |
800.021 |
(<r2>)1/2 |
28.285 |