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 |
A' |
3260 |
3105 |
1.17 |
90.44 |
0.25 |
0.40 |
2 |
A' |
656 |
624 |
6.03 |
5.67 |
0.11 |
0.21 |
3 |
A' |
358 |
341 |
22.82 |
4.72 |
0.11 |
0.19 |
4 |
A' |
198 |
188 |
0.21 |
2.32 |
0.44 |
0.61 |
5 |
A" |
1212 |
1155 |
52.94 |
1.45 |
0.75 |
0.86 |
6 |
A" |
855 |
815 |
104.28 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3269.8 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 3114.1 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 M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.383 |
|
|
|
2 |
H |
0.194 |
|
|
|
3 |
Br |
0.094 |
|
|
|
4 |
Br |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.331 |
0.727 |
0.000 |
0.799 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.955 |
-0.754 |
0.000 |
y |
-0.754 |
-40.073 |
0.000 |
z |
0.000 |
0.000 |
-41.287 |
|
Traceless |
| x | y | z |
x |
-2.275 |
-0.754 |
0.000 |
y |
-0.754 |
2.048 |
0.000 |
z |
0.000 |
0.000 |
0.227 |
|
Polar |
3z2-r2 | 0.454 |
x2-y2 | -2.882 |
xy | -0.754 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.136 |
-0.126 |
0.000 |
y |
-0.126 |
6.191 |
0.000 |
z |
0.000 |
0.000 |
10.211 |
<r2> (average value of r
2) Å
2
<r2> |
210.379 |
(<r2>)1/2 |
14.504 |