Vibrational Frequencies calculated at B97D3/6-31G**
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' |
1153 |
1153 |
242.76 |
1.33 |
0.41 |
0.58 |
2 |
A' |
573 |
573 |
20.90 |
17.56 |
0.09 |
0.16 |
3 |
A' |
455 |
455 |
0.97 |
4.37 |
0.36 |
0.53 |
4 |
A' |
275 |
275 |
0.01 |
6.43 |
0.57 |
0.72 |
5 |
A" |
826 |
826 |
350.97 |
2.81 |
0.75 |
0.86 |
6 |
A" |
364 |
364 |
0.55 |
3.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1822.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1822.5 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.082 |
|
|
|
2 |
F |
-0.177 |
|
|
|
3 |
Cl |
0.048 |
|
|
|
4 |
Cl |
0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.040 |
-0.092 |
0.000 |
0.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.088 |
0.215 |
0.000 |
y |
0.215 |
-34.760 |
0.000 |
z |
0.000 |
0.000 |
-34.067 |
|
Traceless |
| x | y | z |
x |
-0.674 |
0.215 |
0.000 |
y |
0.215 |
-0.182 |
0.000 |
z |
0.000 |
0.000 |
0.856 |
|
Polar |
3z2-r2 | 1.713 |
x2-y2 | -0.328 |
xy | 0.215 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.748 |
-0.420 |
0.000 |
y |
-0.420 |
4.132 |
0.000 |
z |
0.000 |
0.000 |
7.039 |
<r2> (average value of r
2) Å
2
<r2> |
130.577 |
(<r2>)1/2 |
11.427 |