Vibrational Frequencies calculated at BLYP/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' |
3099 |
3082 |
2.82 |
58.61 |
0.20 |
0.33 |
2 |
A' |
1141 |
1134 |
32.14 |
3.59 |
0.43 |
0.60 |
3 |
A' |
646 |
642 |
109.44 |
4.92 |
0.41 |
0.59 |
4 |
A' |
553 |
550 |
57.42 |
14.77 |
0.09 |
0.16 |
5 |
A' |
313 |
311 |
0.10 |
9.14 |
0.12 |
0.22 |
6 |
A' |
206 |
205 |
0.54 |
5.30 |
0.42 |
0.59 |
7 |
A" |
1189 |
1182 |
17.50 |
2.16 |
0.75 |
0.86 |
8 |
A" |
670 |
666 |
162.76 |
2.29 |
0.75 |
0.86 |
9 |
A" |
201 |
200 |
0.03 |
2.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4008.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3986.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.039 |
|
|
|
2 |
H |
0.260 |
|
|
|
3 |
Br |
0.039 |
|
|
|
4 |
Cl |
-0.130 |
|
|
|
5 |
Cl |
-0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.849 |
0.475 |
0.000 |
0.973 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.313 |
-0.372 |
0.000 |
y |
-0.372 |
-50.194 |
0.000 |
z |
0.000 |
0.000 |
-50.431 |
|
Traceless |
| x | y | z |
x |
1.999 |
-0.372 |
0.000 |
y |
-0.372 |
-0.823 |
0.000 |
z |
0.000 |
0.000 |
-1.177 |
|
Polar |
3z2-r2 | -2.353 |
x2-y2 | 1.881 |
xy | -0.372 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.960 |
2.003 |
0.000 |
y |
2.003 |
10.562 |
0.000 |
z |
0.000 |
0.000 |
10.679 |
<r2> (average value of r
2) Å
2
<r2> |
242.097 |
(<r2>)1/2 |
15.559 |