Vibrational Frequencies calculated at PBEPBE/6-311G**
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' |
3114 |
3086 |
0.20 |
|
|
|
2 |
A' |
1146 |
1136 |
37.21 |
|
|
|
3 |
A' |
673 |
667 |
146.58 |
|
|
|
4 |
A' |
573 |
568 |
48.72 |
|
|
|
5 |
A' |
324 |
321 |
0.07 |
|
|
|
6 |
A' |
214 |
212 |
0.50 |
|
|
|
7 |
A" |
1202 |
1191 |
21.26 |
|
|
|
8 |
A" |
705 |
698 |
204.21 |
|
|
|
9 |
A" |
209 |
207 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4080.0 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 4042.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.429 |
|
|
|
2 |
H |
0.274 |
|
|
|
3 |
Br |
0.067 |
|
|
|
4 |
Cl |
0.044 |
|
|
|
5 |
Cl |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.880 |
0.696 |
0.000 |
1.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.136 |
-0.298 |
0.000 |
y |
-0.298 |
-50.181 |
0.000 |
z |
0.000 |
0.000 |
-50.694 |
|
Traceless |
| x | y | z |
x |
2.302 |
-0.298 |
0.000 |
y |
-0.298 |
-0.766 |
0.000 |
z |
0.000 |
0.000 |
-1.536 |
|
Polar |
3z2-r2 | -3.072 |
x2-y2 | 2.045 |
xy | -0.298 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.842 |
2.157 |
0.000 |
y |
2.157 |
7.687 |
0.000 |
z |
0.000 |
0.000 |
8.108 |
<r2> (average value of r
2) Å
2
<r2> |
239.486 |
(<r2>)1/2 |
15.475 |