Vibrational Frequencies calculated at HF/CEP-121G
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 |
738 |
674 |
109.69 |
50.59 |
0.74 |
0.85 |
2 |
A1 |
355 |
324 |
0.01 |
30.83 |
0.01 |
0.03 |
3 |
A1 |
214 |
196 |
0.66 |
18.68 |
0.30 |
0.46 |
4 |
A1 |
121 |
110 |
0.13 |
8.21 |
0.66 |
0.80 |
5 |
A2 |
166 |
151 |
0.00 |
6.52 |
0.75 |
0.86 |
6 |
B1 |
691 |
630 |
86.26 |
50.65 |
0.75 |
0.86 |
7 |
B1 |
203 |
185 |
1.32 |
11.40 |
0.75 |
0.86 |
8 |
B2 |
754 |
688 |
108.63 |
32.77 |
0.75 |
0.86 |
9 |
B2 |
245 |
223 |
0.13 |
9.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1742.8 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1590.3 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.936 |
|
|
|
2 |
Cl |
0.102 |
|
|
|
3 |
Cl |
0.102 |
|
|
|
4 |
I |
0.366 |
|
|
|
5 |
I |
0.366 |
|
|
|
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 |
-1.856 |
1.856 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-65.848 |
0.000 |
0.000 |
y |
0.000 |
-73.728 |
0.000 |
z |
0.000 |
0.000 |
-72.262 |
|
Traceless |
| x | y | z |
x |
7.148 |
0.000 |
0.000 |
y |
0.000 |
-4.674 |
0.000 |
z |
0.000 |
0.000 |
-2.474 |
|
Polar |
3z2-r2 | -4.949 |
x2-y2 | 7.881 |
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 |
13.084 |
0.000 |
0.000 |
y |
0.000 |
7.717 |
0.000 |
z |
0.000 |
0.000 |
9.834 |
<r2> (average value of r
2) Å
2
<r2> |
169.274 |
(<r2>)1/2 |
13.011 |