Vibrational Frequencies calculated at B3LYP/CEP-31G*
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 |
3196 |
3086 |
1.90 |
85.09 |
0.22 |
0.37 |
2 |
A1 |
658 |
635 |
7.36 |
10.67 |
0.00 |
0.00 |
3 |
A1 |
357 |
344 |
0.14 |
13.31 |
0.28 |
0.43 |
4 |
E |
1227 |
1185 |
36.06 |
5.68 |
0.75 |
0.86 |
4 |
E |
1227 |
1185 |
36.06 |
5.68 |
0.75 |
0.86 |
5 |
E |
738 |
712 |
202.23 |
5.40 |
0.75 |
0.86 |
5 |
E |
738 |
712 |
202.22 |
5.40 |
0.75 |
0.86 |
6 |
E |
252 |
243 |
0.00 |
7.61 |
0.75 |
0.86 |
6 |
E |
252 |
243 |
0.00 |
7.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4321.8 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4173.5 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.221 |
|
|
|
2 |
H |
0.274 |
|
|
|
3 |
Cl |
-0.018 |
|
|
|
4 |
Cl |
-0.018 |
|
|
|
5 |
Cl |
-0.018 |
|
|
|
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 |
1.203 |
1.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.318 |
0.000 |
0.000 |
y |
0.000 |
-42.318 |
0.000 |
z |
0.000 |
0.000 |
-39.955 |
|
Traceless |
| x | y | z |
x |
-1.181 |
0.000 |
0.000 |
y |
0.000 |
-1.181 |
0.000 |
z |
0.000 |
0.000 |
2.363 |
|
Polar |
3z2-r2 | 4.726 |
x2-y2 | 0.000 |
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 |
7.135 |
0.000 |
0.000 |
y |
0.000 |
7.135 |
0.000 |
z |
0.000 |
0.000 |
3.692 |
<r2> (average value of r
2) Å
2
<r2> |
91.360 |
(<r2>)1/2 |
9.558 |