Vibrational Frequencies calculated at BLYP/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 |
A1 |
640 |
637 |
177.58 |
|
|
|
2 |
A1 |
355 |
353 |
0.15 |
|
|
|
3 |
A1 |
229 |
228 |
0.69 |
|
|
|
4 |
A1 |
148 |
147 |
0.04 |
|
|
|
5 |
A2 |
171 |
171 |
0.00 |
|
|
|
6 |
B1 |
600 |
597 |
172.16 |
|
|
|
7 |
B1 |
213 |
212 |
1.00 |
|
|
|
8 |
B2 |
669 |
665 |
168.96 |
|
|
|
9 |
B2 |
249 |
248 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1637.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 1628.9 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.512 |
|
|
|
2 |
Cl |
0.170 |
|
|
|
3 |
Cl |
0.170 |
|
|
|
4 |
Br |
0.086 |
|
|
|
5 |
Br |
0.086 |
|
|
|
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 |
-0.161 |
0.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-66.157 |
0.000 |
0.000 |
y |
0.000 |
-67.562 |
0.000 |
z |
0.000 |
0.000 |
-66.839 |
|
Traceless |
| x | y | z |
x |
1.044 |
0.000 |
0.000 |
y |
0.000 |
-1.064 |
0.000 |
z |
0.000 |
0.000 |
0.020 |
|
Polar |
3z2-r2 | 0.040 |
x2-y2 | 1.405 |
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 |
12.880 |
0.000 |
0.000 |
y |
0.000 |
11.193 |
0.000 |
z |
0.000 |
0.000 |
11.978 |
<r2> (average value of r
2) Å
2
<r2> |
408.909 |
(<r2>)1/2 |
20.221 |