Vibrational Frequencies calculated at M06-2X/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 |
2361 |
2234 |
0.00 |
|
|
|
2 |
A1 |
659 |
624 |
6.65 |
|
|
|
3 |
A1 |
369 |
349 |
0.54 |
|
|
|
4 |
E |
942 |
891 |
87.29 |
|
|
|
4 |
E |
942 |
891 |
87.79 |
|
|
|
5 |
E |
763 |
722 |
106.67 |
|
|
|
5 |
E |
762 |
721 |
104.81 |
|
|
|
6 |
E |
262 |
248 |
0.14 |
|
|
|
6 |
E |
262 |
248 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3660.9 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 3464.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.179 |
|
|
|
2 |
H |
0.229 |
|
|
|
3 |
Cl |
-0.017 |
|
|
|
4 |
Cl |
-0.017 |
|
|
|
5 |
Cl |
-0.017 |
|
|
|
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 |
1.252 |
1.252 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.590 |
0.000 |
0.000 |
y |
0.000 |
-44.590 |
0.000 |
z |
0.000 |
0.000 |
-42.120 |
|
Traceless |
| x | y | z |
x |
-1.235 |
0.000 |
0.000 |
y |
0.000 |
-1.235 |
0.000 |
z |
0.000 |
0.000 |
2.469 |
|
Polar |
3z2-r2 | 4.938 |
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 |
7.266 |
0.000 |
0.000 |
y |
0.000 |
7.268 |
0.001 |
z |
0.000 |
0.001 |
4.422 |
<r2> (average value of r
2) Å
2
<r2> |
176.768 |
(<r2>)1/2 |
13.295 |