Vibrational Frequencies calculated at B1B95/6-311G**
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' |
1126 |
1081 |
201.29 |
1.15 |
0.48 |
0.65 |
2 |
A' |
804 |
772 |
275.49 |
3.37 |
0.62 |
0.77 |
3 |
A' |
471 |
453 |
1.40 |
7.39 |
0.04 |
0.07 |
4 |
A' |
348 |
334 |
0.13 |
3.77 |
0.54 |
0.70 |
5 |
A' |
271 |
260 |
0.35 |
8.35 |
0.24 |
0.39 |
6 |
A' |
160 |
154 |
0.05 |
3.66 |
0.65 |
0.79 |
7 |
A" |
755 |
725 |
270.43 |
4.92 |
0.75 |
0.86 |
8 |
A" |
313 |
300 |
0.21 |
3.39 |
0.75 |
0.86 |
9 |
A" |
198 |
190 |
0.12 |
3.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2222.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2134.1 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.116 |
|
|
|
2 |
F |
-0.140 |
|
|
|
3 |
Cl |
0.063 |
|
|
|
4 |
Br |
0.097 |
|
|
|
5 |
Br |
0.097 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.342 |
-0.449 |
0.000 |
0.564 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.902 |
0.920 |
0.000 |
y |
0.920 |
-58.927 |
0.000 |
z |
0.000 |
0.000 |
-57.045 |
|
Traceless |
| x | y | z |
x |
-1.915 |
0.920 |
0.000 |
y |
0.920 |
-0.454 |
0.000 |
z |
0.000 |
0.000 |
2.369 |
|
Polar |
3z2-r2 | 4.738 |
x2-y2 | -0.974 |
xy | 0.920 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.109 |
1.429 |
0.000 |
y |
1.429 |
7.692 |
0.000 |
z |
0.000 |
0.000 |
9.563 |
<r2> (average value of r
2) Å
2
<r2> |
340.167 |
(<r2>)1/2 |
18.444 |