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 |
A1 |
733 |
703 |
169.62 |
|
|
|
2 |
A1 |
390 |
374 |
0.15 |
|
|
|
3 |
A1 |
248 |
238 |
0.32 |
|
|
|
4 |
A1 |
155 |
148 |
0.01 |
|
|
|
5 |
A2 |
178 |
171 |
0.00 |
|
|
|
6 |
B1 |
688 |
660 |
154.67 |
|
|
|
7 |
B1 |
235 |
225 |
0.36 |
|
|
|
8 |
B2 |
772 |
740 |
173.72 |
|
|
|
9 |
B2 |
268 |
257 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1832.8 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1757.0 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 |
-0.499 |
|
|
|
2 |
Cl |
0.109 |
|
|
|
3 |
Cl |
0.109 |
|
|
|
4 |
Br |
0.141 |
|
|
|
5 |
Br |
0.141 |
|
|
|
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 |
-0.254 |
0.254 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-65.239 |
0.000 |
0.000 |
y |
0.000 |
-66.957 |
0.000 |
z |
0.000 |
0.000 |
-66.326 |
|
Traceless |
| x | y | z |
x |
1.402 |
0.000 |
0.000 |
y |
0.000 |
-1.174 |
0.000 |
z |
0.000 |
0.000 |
-0.228 |
|
Polar |
3z2-r2 | -0.456 |
x2-y2 | 1.718 |
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 |
10.085 |
0.000 |
0.000 |
y |
0.000 |
8.632 |
0.000 |
z |
0.000 |
0.000 |
9.286 |
<r2> (average value of r
2) Å
2
<r2> |
393.922 |
(<r2>)1/2 |
19.847 |