Vibrational Frequencies calculated at B1B95/6-31G(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 |
A1 |
1108 |
1061 |
468.51 |
|
|
|
2 |
A1 |
772 |
740 |
54.09 |
|
|
|
3 |
A1 |
359 |
344 |
0.32 |
|
|
|
4 |
E |
1265 |
1211 |
231.90 |
|
|
|
4 |
E |
1265 |
1211 |
231.85 |
|
|
|
5 |
E |
554 |
530 |
1.52 |
|
|
|
5 |
E |
553 |
529 |
1.52 |
|
|
|
6 |
E |
305 |
292 |
0.01 |
|
|
|
6 |
E |
304 |
292 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3242.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3104.9 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.130 |
|
|
|
2 |
Br |
-0.009 |
|
|
|
3 |
F |
-0.040 |
|
|
|
4 |
F |
-0.040 |
|
|
|
5 |
F |
-0.040 |
|
|
|
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 |
0.155 |
0.155 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.053 |
0.000 |
0.000 |
y |
0.000 |
-38.052 |
0.000 |
z |
0.000 |
0.000 |
-36.186 |
|
Traceless |
| x | y | z |
x |
-0.934 |
0.000 |
0.000 |
y |
0.000 |
-0.933 |
0.000 |
z |
0.000 |
0.000 |
1.867 |
|
Polar |
3z2-r2 | 3.733 |
x2-y2 | -0.001 |
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 |
4.300 |
0.000 |
0.000 |
y |
0.000 |
4.299 |
0.000 |
z |
0.000 |
0.000 |
6.033 |
<r2> (average value of r
2) Å
2
<r2> |
153.484 |
(<r2>)1/2 |
12.389 |