Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
1103 |
1059 |
108.31 |
|
|
|
2 |
A1 |
398 |
382 |
0.60 |
|
|
|
3 |
A1 |
213 |
205 |
0.05 |
|
|
|
4 |
E |
736 |
706 |
208.69 |
|
|
|
4 |
E |
736 |
706 |
208.67 |
|
|
|
5 |
E |
289 |
277 |
0.10 |
|
|
|
5 |
E |
289 |
277 |
0.10 |
|
|
|
6 |
E |
148 |
142 |
0.03 |
|
|
|
6 |
E |
148 |
142 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2030.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1948.1 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.090 |
|
|
|
2 |
F |
-0.236 |
|
|
|
3 |
Br |
0.049 |
|
|
|
4 |
Br |
0.049 |
|
|
|
5 |
Br |
0.049 |
|
|
|
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 |
-0.704 |
0.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-61.403 |
0.000 |
0.000 |
y |
0.000 |
-61.403 |
0.000 |
z |
0.000 |
0.000 |
-65.359 |
|
Traceless |
| x | y | z |
x |
1.978 |
0.000 |
0.000 |
y |
0.000 |
1.978 |
0.000 |
z |
0.000 |
0.000 |
-3.955 |
|
Polar |
3z2-r2 | -7.911 |
x2-y2 | 0.000 |
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 |
9.372 |
0.000 |
0.000 |
y |
0.000 |
9.371 |
0.001 |
z |
0.000 |
0.001 |
5.773 |
<r2> (average value of r
2) Å
2
<r2> |
424.424 |
(<r2>)1/2 |
20.602 |