Vibrational Frequencies calculated at B3LYP/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 |
3186 |
3080 |
0.05 |
64.95 |
0.27 |
0.42 |
2 |
A1 |
661 |
639 |
4.54 |
9.47 |
0.00 |
0.00 |
3 |
A1 |
365 |
353 |
0.08 |
10.44 |
0.26 |
0.42 |
4 |
E |
1247 |
1206 |
29.64 |
6.17 |
0.75 |
0.86 |
4 |
E |
1247 |
1206 |
29.64 |
6.17 |
0.75 |
0.86 |
5 |
E |
727 |
703 |
200.71 |
3.64 |
0.75 |
0.86 |
5 |
E |
727 |
703 |
200.73 |
3.64 |
0.75 |
0.86 |
6 |
E |
263 |
254 |
0.04 |
6.62 |
0.75 |
0.86 |
6 |
E |
263 |
254 |
0.04 |
6.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4342.9 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4198.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.332 |
|
|
|
2 |
H |
0.259 |
|
|
|
3 |
Cl |
0.024 |
|
|
|
4 |
Cl |
0.024 |
|
|
|
5 |
Cl |
0.024 |
|
|
|
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 |
1.242 |
1.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.337 |
0.000 |
0.000 |
y |
0.000 |
-45.337 |
0.000 |
z |
0.000 |
0.000 |
-42.956 |
|
Traceless |
| x | y | z |
x |
-1.191 |
0.000 |
0.000 |
y |
0.000 |
-1.191 |
0.000 |
z |
0.000 |
0.000 |
2.381 |
|
Polar |
3z2-r2 | 4.763 |
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 |
7.304 |
0.000 |
0.000 |
y |
0.000 |
7.304 |
0.000 |
z |
0.000 |
0.000 |
3.800 |
<r2> (average value of r
2) Å
2
<r2> |
179.883 |
(<r2>)1/2 |
13.412 |