Vibrational Frequencies calculated at BLYP/TZVP
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' |
3132 |
3125 |
0.58 |
109.31 |
0.28 |
0.43 |
2 |
A' |
598 |
596 |
11.93 |
4.67 |
0.48 |
0.65 |
3 |
A' |
425 |
423 |
23.56 |
17.41 |
0.07 |
0.13 |
4 |
A' |
176 |
176 |
0.06 |
6.03 |
0.52 |
0.68 |
5 |
A" |
1145 |
1142 |
51.91 |
1.24 |
0.75 |
0.86 |
6 |
A" |
690 |
688 |
164.20 |
3.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3082.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3075.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.211 |
|
|
|
2 |
H |
0.179 |
|
|
|
3 |
Br |
0.016 |
|
|
|
4 |
Br |
0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.532 |
0.530 |
0.000 |
0.751 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.802 |
-1.073 |
0.000 |
y |
-1.073 |
-41.317 |
0.000 |
z |
0.000 |
0.000 |
-41.461 |
|
Traceless |
| x | y | z |
x |
-2.413 |
-1.073 |
0.000 |
y |
-1.073 |
1.314 |
0.000 |
z |
0.000 |
0.000 |
1.099 |
|
Polar |
3z2-r2 | 2.198 |
x2-y2 | -2.485 |
xy | -1.073 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.166 |
-0.112 |
0.000 |
y |
-0.112 |
5.555 |
0.000 |
z |
0.000 |
0.000 |
11.300 |
<r2> (average value of r
2) Å
2
<r2> |
224.848 |
(<r2>)1/2 |
14.995 |