Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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' |
3094 |
3068 |
2.78 |
61.25 |
0.19 |
0.32 |
2 |
A' |
1139 |
1130 |
28.11 |
3.38 |
0.44 |
0.61 |
3 |
A' |
684 |
678 |
118.76 |
3.92 |
0.54 |
0.70 |
4 |
A' |
578 |
573 |
40.60 |
13.95 |
0.06 |
0.12 |
5 |
A' |
323 |
320 |
0.12 |
7.79 |
0.13 |
0.23 |
6 |
A' |
213 |
211 |
0.23 |
4.41 |
0.44 |
0.61 |
7 |
A" |
1185 |
1175 |
15.53 |
2.15 |
0.75 |
0.86 |
8 |
A" |
719 |
713 |
156.83 |
1.64 |
0.75 |
0.86 |
9 |
A" |
206 |
204 |
0.00 |
2.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4070.2 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 4036.8 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.014 |
|
|
|
2 |
H |
0.227 |
|
|
|
3 |
Br |
0.034 |
|
|
|
4 |
Cl |
-0.137 |
|
|
|
5 |
Cl |
-0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.840 |
0.471 |
0.000 |
0.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.947 |
-0.331 |
0.000 |
y |
-0.331 |
-49.761 |
0.000 |
z |
0.000 |
0.000 |
-49.981 |
|
Traceless |
| x | y | z |
x |
1.923 |
-0.331 |
0.000 |
y |
-0.331 |
-0.797 |
0.000 |
z |
0.000 |
0.000 |
-1.127 |
|
Polar |
3z2-r2 | -2.254 |
x2-y2 | 1.813 |
xy | -0.331 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.795 |
1.891 |
0.000 |
y |
1.891 |
10.286 |
0.000 |
z |
0.000 |
0.000 |
10.422 |
<r2> (average value of r
2) Å
2
<r2> |
236.511 |
(<r2>)1/2 |
15.379 |