Vibrational Frequencies calculated at PBEPBE/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' |
1094 |
1083 |
154.06 |
0.82 |
0.75 |
0.85 |
2 |
A' |
745 |
737 |
261.43 |
1.79 |
0.66 |
0.80 |
3 |
A' |
485 |
480 |
2.39 |
10.76 |
0.01 |
0.02 |
4 |
A' |
328 |
325 |
0.34 |
2.55 |
0.74 |
0.85 |
5 |
A' |
294 |
291 |
0.19 |
5.93 |
0.19 |
0.31 |
6 |
A' |
207 |
205 |
0.03 |
2.81 |
0.62 |
0.77 |
7 |
A" |
759 |
751 |
249.28 |
1.92 |
0.75 |
0.86 |
8 |
A" |
376 |
372 |
0.85 |
2.94 |
0.75 |
0.86 |
9 |
A" |
194 |
192 |
0.03 |
2.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2241.0 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2217.9 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
Br |
0.075 |
|
|
|
3 |
F |
-0.008 |
|
|
|
4 |
Cl |
-0.056 |
|
|
|
5 |
Cl |
-0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.193 |
0.048 |
0.000 |
0.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.620 |
-0.549 |
0.000 |
y |
-0.549 |
-53.136 |
0.000 |
z |
0.000 |
0.000 |
-52.271 |
|
Traceless |
| x | y | z |
x |
1.083 |
-0.549 |
0.000 |
y |
-0.549 |
-1.191 |
0.000 |
z |
0.000 |
0.000 |
0.107 |
|
Polar |
3z2-r2 | 0.215 |
x2-y2 | 1.516 |
xy | -0.549 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.311 |
-1.165 |
0.000 |
y |
-1.165 |
6.935 |
0.000 |
z |
0.000 |
0.000 |
8.979 |
<r2> (average value of r
2) Å
2
<r2> |
263.346 |
(<r2>)1/2 |
16.228 |