Vibrational Frequencies calculated at M06-2X/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3498 |
3498 |
109.64 |
|
|
|
2 |
Σ |
2257 |
2257 |
39.47 |
|
|
|
3 |
Σ |
780 |
780 |
9.94 |
|
|
|
4 |
Π |
644 |
644 |
46.66 |
|
|
|
4 |
Π |
644 |
644 |
46.66 |
|
|
|
5 |
Π |
355 |
355 |
4.18 |
|
|
|
5 |
Π |
355 |
355 |
4.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4265.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4265.4 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.058 |
|
|
|
2 |
C |
-0.779 |
|
|
|
3 |
Cl |
0.117 |
|
|
|
4 |
H |
-0.395 |
|
|
|
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 |
-0.490 |
0.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.114 |
0.000 |
0.000 |
y |
0.000 |
-25.114 |
0.000 |
z |
0.000 |
0.000 |
-17.685 |
|
Traceless |
| x | y | z |
x |
-3.715 |
0.000 |
0.000 |
y |
0.000 |
-3.715 |
0.000 |
z |
0.000 |
0.000 |
7.429 |
|
Polar |
3z2-r2 | 14.858 |
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 |
3.838 |
0.000 |
0.001 |
y |
0.000 |
3.838 |
0.000 |
z |
0.001 |
0.000 |
8.361 |
<r2> (average value of r
2) Å
2
<r2> |
62.885 |
(<r2>)1/2 |
7.930 |