Vibrational Frequencies calculated at B1B95/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 |
A1 |
758 |
729 |
144.54 |
|
|
|
2 |
A1 |
337 |
324 |
0.06 |
|
|
|
3 |
A1 |
213 |
205 |
0.18 |
|
|
|
4 |
E |
684 |
658 |
138.60 |
|
|
|
4 |
E |
684 |
657 |
138.33 |
|
|
|
5 |
E |
218 |
210 |
0.19 |
|
|
|
5 |
E |
218 |
210 |
0.19 |
|
|
|
6 |
E |
142 |
137 |
0.01 |
|
|
|
6 |
E |
142 |
137 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1698.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1632.5 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.424 |
|
|
|
2 |
Cl |
0.084 |
|
|
|
3 |
Br |
0.113 |
|
|
|
4 |
Br |
0.113 |
|
|
|
5 |
Br |
0.113 |
|
|
|
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 |
-0.144 |
0.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-70.042 |
0.000 |
0.000 |
y |
0.000 |
-70.042 |
0.000 |
z |
0.000 |
0.000 |
-71.270 |
|
Traceless |
| x | y | z |
x |
0.614 |
0.000 |
0.000 |
y |
0.000 |
0.614 |
0.000 |
z |
0.000 |
0.000 |
-1.228 |
|
Polar |
3z2-r2 | -2.456 |
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 |
10.250 |
0.000 |
0.000 |
y |
0.000 |
10.251 |
0.000 |
z |
0.000 |
0.000 |
9.013 |
<r2> (average value of r
2) Å
2
<r2> |
481.652 |
(<r2>)1/2 |
21.947 |