Vibrational Frequencies calculated at HF/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' |
3385 |
3062 |
4.49 |
72.25 |
0.27 |
0.42 |
2 |
A' |
1481 |
1339 |
32.37 |
5.91 |
0.67 |
0.80 |
3 |
A' |
1229 |
1111 |
227.39 |
4.30 |
0.59 |
0.74 |
4 |
A' |
676 |
611 |
28.64 |
16.93 |
0.13 |
0.23 |
5 |
A' |
391 |
353 |
0.58 |
6.25 |
0.19 |
0.32 |
6 |
A' |
186 |
169 |
0.02 |
4.44 |
0.49 |
0.66 |
7 |
A" |
1342 |
1214 |
139.72 |
3.94 |
0.75 |
0.86 |
8 |
A" |
790 |
715 |
222.14 |
11.29 |
0.75 |
0.86 |
9 |
A" |
329 |
297 |
0.11 |
2.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4903.6 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 4434.9 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.034 |
|
|
|
2 |
H |
0.286 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
Br |
-0.000 |
|
|
|
5 |
Br |
-0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.357 |
0.466 |
0.000 |
1.435 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.436 |
-2.452 |
0.000 |
y |
-2.452 |
-47.285 |
0.000 |
z |
0.000 |
0.000 |
-47.477 |
|
Traceless |
| x | y | z |
x |
-1.055 |
-2.452 |
0.000 |
y |
-2.452 |
0.671 |
0.000 |
z |
0.000 |
0.000 |
0.384 |
|
Polar |
3z2-r2 | 0.767 |
x2-y2 | -1.151 |
xy | -2.452 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.929 |
0.111 |
0.000 |
y |
0.111 |
5.093 |
0.000 |
z |
0.000 |
0.000 |
8.641 |
<r2> (average value of r
2) Å
2
<r2> |
253.369 |
(<r2>)1/2 |
15.918 |