Vibrational Frequencies calculated at M06-2X/STO-3G
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' |
1423 |
1423 |
141.73 |
1.28 |
0.72 |
0.84 |
2 |
A' |
647 |
647 |
26.68 |
16.56 |
0.09 |
0.17 |
3 |
A' |
443 |
443 |
5.88 |
1.66 |
0.69 |
0.82 |
4 |
A' |
256 |
256 |
2.10 |
4.14 |
0.63 |
0.77 |
5 |
A" |
962 |
962 |
227.51 |
3.86 |
0.75 |
0.86 |
6 |
A" |
359 |
359 |
0.59 |
2.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2044.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2044.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.190 |
|
|
|
2 |
F |
-0.003 |
|
|
|
3 |
Cl |
-0.094 |
|
|
|
4 |
Cl |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.491 |
1.328 |
0.000 |
1.416 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.384 |
0.121 |
0.000 |
y |
0.121 |
-32.082 |
0.000 |
z |
0.000 |
0.000 |
-35.173 |
|
Traceless |
| x | y | z |
x |
1.243 |
0.121 |
0.000 |
y |
0.121 |
1.697 |
0.000 |
z |
0.000 |
0.000 |
-2.940 |
|
Polar |
3z2-r2 | -5.879 |
x2-y2 | -0.302 |
xy | 0.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.768 |
-0.475 |
0.000 |
y |
-0.475 |
1.923 |
0.000 |
z |
0.000 |
0.000 |
4.046 |
<r2> (average value of r
2) Å
2
<r2> |
134.793 |
(<r2>)1/2 |
11.610 |