Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3122 |
3106 |
1.45 |
|
|
|
2 |
A' |
1148 |
1142 |
41.93 |
|
|
|
3 |
A' |
645 |
642 |
129.41 |
|
|
|
4 |
A' |
554 |
551 |
62.82 |
|
|
|
5 |
A' |
311 |
309 |
0.08 |
|
|
|
6 |
A' |
208 |
207 |
0.27 |
|
|
|
7 |
A" |
1192 |
1186 |
24.43 |
|
|
|
8 |
A" |
664 |
661 |
186.99 |
|
|
|
9 |
A" |
206 |
205 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4025.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4004.1 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.418 |
|
|
|
2 |
H |
0.256 |
|
|
|
3 |
Br |
-0.004 |
|
|
|
4 |
Cl |
0.083 |
|
|
|
5 |
Cl |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.893 |
0.688 |
0.000 |
1.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.179 |
-0.422 |
0.000 |
y |
-0.422 |
-50.496 |
0.000 |
z |
0.000 |
0.000 |
-51.055 |
|
Traceless |
| x | y | z |
x |
2.596 |
-0.422 |
0.000 |
y |
-0.422 |
-0.879 |
0.000 |
z |
0.000 |
0.000 |
-1.717 |
|
Polar |
3z2-r2 | -3.434 |
x2-y2 | 2.317 |
xy | -0.422 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.767 |
1.992 |
0.000 |
y |
1.992 |
9.252 |
0.000 |
z |
0.000 |
0.000 |
9.471 |
<r2> (average value of r
2) Å
2
<r2> |
242.703 |
(<r2>)1/2 |
15.579 |