Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
1860 |
1781 |
277.71 |
|
|
|
2 |
A' |
916 |
878 |
150.09 |
|
|
|
3 |
A' |
684 |
655 |
276.16 |
|
|
|
4 |
A' |
448 |
429 |
33.50 |
|
|
|
5 |
A' |
250 |
240 |
0.04 |
|
|
|
6 |
A" |
179 |
171 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2168.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2076.7 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.268 |
|
|
|
2 |
O |
-0.408 |
|
|
|
3 |
N |
0.290 |
|
|
|
4 |
O |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.097 |
-0.721 |
0.000 |
0.727 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.367 |
1.030 |
0.000 |
y |
1.030 |
-33.064 |
0.000 |
z |
0.000 |
0.000 |
-32.845 |
|
Traceless |
| x | y | z |
x |
-0.413 |
1.030 |
0.000 |
y |
1.030 |
0.042 |
0.000 |
z |
0.000 |
0.000 |
0.371 |
|
Polar |
3z2-r2 | 0.742 |
x2-y2 | -0.303 |
xy | 1.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.478 |
2.396 |
0.000 |
y |
2.396 |
6.268 |
0.000 |
z |
0.000 |
0.000 |
3.586 |
<r2> (average value of r
2) Å
2
<r2> |
140.539 |
(<r2>)1/2 |
11.855 |