Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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 |
658 |
658 |
137.38 |
|
|
|
2 |
A1 |
319 |
319 |
0.00 |
|
|
|
3 |
A1 |
210 |
210 |
0.51 |
|
|
|
4 |
E |
621 |
621 |
129.90 |
|
|
|
4 |
E |
620 |
620 |
129.70 |
|
|
|
5 |
E |
211 |
211 |
0.47 |
|
|
|
5 |
E |
211 |
211 |
0.47 |
|
|
|
6 |
E |
141 |
141 |
0.03 |
|
|
|
6 |
E |
141 |
141 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1565.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1565.2 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.380 |
|
|
|
2 |
Cl |
-0.025 |
|
|
|
3 |
Br |
0.135 |
|
|
|
4 |
Br |
0.135 |
|
|
|
5 |
Br |
0.135 |
|
|
|
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 |
-0.203 |
0.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-69.649 |
0.000 |
0.000 |
y |
0.000 |
-69.649 |
0.000 |
z |
0.000 |
0.000 |
-70.686 |
|
Traceless |
| x | y | z |
x |
0.518 |
0.000 |
0.000 |
y |
0.000 |
0.518 |
0.000 |
z |
0.000 |
0.000 |
-1.036 |
|
Polar |
3z2-r2 | -2.073 |
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 |
12.724 |
0.000 |
0.000 |
y |
0.000 |
12.721 |
0.002 |
z |
0.000 |
0.002 |
11.620 |
<r2> (average value of r
2) Å
2
<r2> |
481.919 |
(<r2>)1/2 |
21.953 |