Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
3109 |
3062 |
3.39 |
|
|
|
2 |
A' |
1144 |
1127 |
30.11 |
|
|
|
3 |
A' |
715 |
704 |
139.29 |
|
|
|
4 |
A' |
605 |
596 |
37.02 |
|
|
|
5 |
A' |
331 |
326 |
0.13 |
|
|
|
6 |
A' |
221 |
218 |
0.00 |
|
|
|
7 |
A" |
1187 |
1169 |
17.69 |
|
|
|
8 |
A" |
747 |
736 |
175.40 |
|
|
|
9 |
A" |
217 |
214 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4138.3 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 4076.2 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.569 |
|
|
|
2 |
H |
0.301 |
|
|
|
3 |
Br |
0.011 |
|
|
|
4 |
Cl |
0.128 |
|
|
|
5 |
Cl |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.898 |
0.686 |
0.000 |
1.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.732 |
-0.393 |
0.000 |
y |
-0.393 |
-49.958 |
0.000 |
z |
0.000 |
0.000 |
-50.474 |
|
Traceless |
| x | y | z |
x |
2.484 |
-0.393 |
0.000 |
y |
-0.393 |
-0.855 |
0.000 |
z |
0.000 |
0.000 |
-1.629 |
|
Polar |
3z2-r2 | -3.258 |
x2-y2 | 2.226 |
xy | -0.393 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.448 |
1.724 |
0.000 |
y |
1.724 |
8.698 |
0.000 |
z |
0.000 |
0.000 |
8.937 |
<r2> (average value of r
2) Å
2
<r2> |
230.472 |
(<r2>)1/2 |
15.181 |