Vibrational Frequencies calculated at wB97X-D/CEP-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' |
1037 |
1037 |
200.32 |
1.82 |
0.37 |
0.54 |
2 |
A' |
785 |
785 |
295.23 |
3.87 |
0.74 |
0.85 |
3 |
A' |
471 |
471 |
4.17 |
12.89 |
0.01 |
0.03 |
4 |
A' |
330 |
330 |
0.23 |
8.56 |
0.66 |
0.80 |
5 |
A' |
296 |
296 |
0.08 |
11.21 |
0.34 |
0.51 |
6 |
A' |
213 |
213 |
0.03 |
7.85 |
0.69 |
0.82 |
7 |
A" |
809 |
809 |
256.10 |
3.52 |
0.75 |
0.86 |
8 |
A" |
375 |
375 |
0.61 |
7.39 |
0.75 |
0.86 |
9 |
A" |
201 |
201 |
0.05 |
7.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2258.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2258.3 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 wB97X-D/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.430 |
|
|
|
2 |
Br |
0.244 |
|
|
|
3 |
F |
-0.086 |
|
|
|
4 |
Cl |
0.136 |
|
|
|
5 |
Cl |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.922 |
-0.635 |
0.000 |
1.120 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.537 |
-1.349 |
0.000 |
y |
-1.349 |
-51.168 |
0.000 |
z |
0.000 |
0.000 |
-49.466 |
|
Traceless |
| x | y | z |
x |
1.780 |
-1.349 |
0.000 |
y |
-1.349 |
-2.166 |
0.000 |
z |
0.000 |
0.000 |
0.386 |
|
Polar |
3z2-r2 | 0.772 |
x2-y2 | 2.631 |
xy | -1.349 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.318 |
-1.456 |
0.000 |
y |
-1.456 |
3.994 |
0.000 |
z |
0.000 |
0.000 |
6.765 |
<r2> (average value of r
2) Å
2
<r2> |
126.592 |
(<r2>)1/2 |
11.251 |