Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ
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 |
3210 |
3079 |
4.74 |
|
|
|
2 |
A1 |
548 |
526 |
0.50 |
|
|
|
3 |
A1 |
228 |
218 |
0.01 |
|
|
|
4 |
E |
1174 |
1126 |
31.24 |
|
|
|
4 |
E |
1174 |
1126 |
31.27 |
|
|
|
5 |
E |
675 |
647 |
105.50 |
|
|
|
5 |
E |
675 |
647 |
105.44 |
|
|
|
6 |
E |
153 |
147 |
0.00 |
|
|
|
6 |
E |
153 |
147 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3995.3 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 3832.3 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.141 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
Br |
-0.005 |
|
|
|
4 |
Br |
-0.005 |
|
|
|
5 |
Br |
-0.005 |
|
|
|
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 |
0.925 |
0.925 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.301 |
0.000 |
0.000 |
y |
0.000 |
-60.301 |
0.000 |
z |
0.000 |
0.000 |
-59.195 |
|
Traceless |
| x | y | z |
x |
-0.553 |
0.000 |
0.000 |
y |
0.000 |
-0.553 |
0.000 |
z |
0.000 |
0.000 |
1.105 |
|
Polar |
3z2-r2 | 2.210 |
x2-y2 | 0.000 |
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 |
11.435 |
0.000 |
0.000 |
y |
0.000 |
11.435 |
-0.000 |
z |
0.000 |
-0.000 |
6.803 |
<r2> (average value of r
2) Å
2
<r2> |
397.774 |
(<r2>)1/2 |
19.944 |