Vibrational Frequencies calculated at BLYP/TZVP
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 |
3112 |
3104 |
0.00 |
72.74 |
0.25 |
0.40 |
2 |
A1 |
628 |
626 |
5.91 |
10.25 |
0.00 |
0.00 |
3 |
A1 |
342 |
341 |
0.15 |
12.21 |
0.24 |
0.39 |
4 |
E |
1189 |
1186 |
29.67 |
4.52 |
0.75 |
0.86 |
4 |
E |
1189 |
1186 |
29.67 |
4.51 |
0.75 |
0.86 |
5 |
E |
657 |
655 |
206.88 |
3.91 |
0.75 |
0.86 |
5 |
E |
657 |
655 |
206.89 |
3.91 |
0.75 |
0.86 |
6 |
E |
243 |
243 |
0.09 |
7.08 |
0.75 |
0.86 |
6 |
E |
243 |
243 |
0.09 |
7.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4129.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 4119.5 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 BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.165 |
|
|
|
2 |
H |
0.221 |
|
|
|
3 |
Cl |
-0.019 |
|
|
|
4 |
Cl |
-0.019 |
|
|
|
5 |
Cl |
-0.019 |
|
|
|
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 |
1.174 |
1.174 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.657 |
0.000 |
0.000 |
y |
0.000 |
-44.657 |
0.000 |
z |
0.000 |
0.000 |
-42.355 |
|
Traceless |
| x | y | z |
x |
-1.151 |
0.000 |
0.000 |
y |
0.000 |
-1.151 |
0.000 |
z |
0.000 |
0.000 |
2.302 |
|
Polar |
3z2-r2 | 4.603 |
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 |
7.887 |
0.000 |
0.000 |
y |
0.000 |
7.887 |
0.000 |
z |
0.000 |
0.000 |
4.526 |
<r2> (average value of r
2) Å
2
<r2> |
183.978 |
(<r2>)1/2 |
13.564 |