Vibrational Frequencies calculated at M06-2X/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 |
?a |
787 |
787 |
180.38 |
4.47 |
0.75 |
0.86 |
2 |
?a |
787 |
787 |
180.62 |
4.44 |
0.75 |
0.86 |
3 |
?a |
682 |
682 |
4.58 |
9.73 |
0.00 |
0.00 |
4 |
A1 |
3218 |
3218 |
0.03 |
64.39 |
0.27 |
0.43 |
4 |
A1 |
377 |
377 |
0.13 |
8.71 |
0.29 |
0.45 |
5 |
E |
1286 |
1286 |
30.61 |
6.73 |
0.75 |
0.86 |
5 |
E |
1286 |
1286 |
30.52 |
6.70 |
0.75 |
0.86 |
6 |
E |
271 |
271 |
0.03 |
6.08 |
0.75 |
0.86 |
6 |
E |
271 |
271 |
0.03 |
6.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4481.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4481.3 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 M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.492 |
|
|
|
2 |
H |
0.353 |
|
|
|
3 |
Cl |
0.046 |
|
|
|
4 |
Cl |
0.046 |
|
|
|
5 |
Cl |
0.046 |
|
|
|
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 |
1.259 |
1.259 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.302 |
0.000 |
0.000 |
y |
0.000 |
-45.302 |
0.000 |
z |
0.000 |
0.000 |
-42.894 |
|
Traceless |
| x | y | z |
x |
-1.204 |
0.000 |
0.000 |
y |
0.000 |
-1.204 |
0.000 |
z |
0.000 |
0.000 |
2.408 |
|
Polar |
3z2-r2 | 4.816 |
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 |
7.047 |
0.000 |
0.000 |
y |
0.000 |
7.049 |
-0.001 |
z |
0.000 |
-0.001 |
3.785 |
<r2> (average value of r
2) Å
2
<r2> |
176.742 |
(<r2>)1/2 |
13.294 |