Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
2942 |
32.05 |
|
|
|
2 |
A' |
1788 |
1698 |
320.80 |
|
|
|
3 |
A' |
1362 |
1293 |
48.21 |
|
|
|
4 |
A' |
665 |
632 |
156.69 |
|
|
|
5 |
A' |
376 |
357 |
6.34 |
|
|
|
6 |
A" |
953 |
905 |
6.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4121.5 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3913.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.175 |
|
|
|
2 |
O |
-0.372 |
|
|
|
3 |
H |
0.259 |
|
|
|
4 |
Br |
-0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.804 |
0.262 |
0.000 |
1.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.183 |
-3.470 |
0.000 |
y |
-3.470 |
-30.727 |
0.000 |
z |
0.000 |
0.000 |
-28.769 |
|
Traceless |
| x | y | z |
x |
1.565 |
-3.470 |
0.000 |
y |
-3.470 |
-2.251 |
0.000 |
z |
0.000 |
0.000 |
0.686 |
|
Polar |
3z2-r2 | 1.372 |
x2-y2 | 2.544 |
xy | -3.470 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.237 |
-0.080 |
0.000 |
y |
-0.080 |
6.278 |
0.000 |
z |
0.000 |
0.000 |
2.122 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |