Vibrational Frequencies calculated at BLYP/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 |
A1 |
3136 |
3124 |
1.05 |
|
|
|
2 |
A1 |
1561 |
1555 |
40.57 |
|
|
|
3 |
A1 |
1147 |
1143 |
2.25 |
|
|
|
4 |
A1 |
543 |
541 |
9.08 |
|
|
|
5 |
A1 |
103 |
103 |
0.01 |
|
|
|
6 |
A2 |
841 |
837 |
0.00 |
|
|
|
7 |
A2 |
366 |
365 |
0.00 |
|
|
|
8 |
B1 |
653 |
650 |
70.83 |
|
|
|
9 |
B2 |
3115 |
3103 |
13.49 |
|
|
|
10 |
B2 |
1242 |
1237 |
48.26 |
|
|
|
11 |
B2 |
720 |
717 |
78.49 |
|
|
|
12 |
B2 |
451 |
449 |
4.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6938.6 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 6911.5 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.186 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
Br |
0.024 |
|
|
|
4 |
Br |
0.024 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.162 |
|
|
|
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 |
1.613 |
1.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.694 |
0.000 |
0.000 |
y |
0.000 |
-48.515 |
0.000 |
z |
0.000 |
0.000 |
-42.869 |
|
Traceless |
| x | y | z |
x |
-5.002 |
0.000 |
0.000 |
y |
0.000 |
-1.734 |
0.000 |
z |
0.000 |
0.000 |
6.736 |
|
Polar |
3z2-r2 | 13.471 |
x2-y2 | -2.179 |
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 |
4.014 |
0.000 |
0.000 |
y |
0.000 |
11.792 |
0.000 |
z |
0.000 |
0.000 |
8.267 |
<r2> (average value of r
2) Å
2
<r2> |
299.716 |
(<r2>)1/2 |
17.312 |