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 |
A' |
2962 |
2955 |
28.51 |
|
|
|
2 |
A' |
1808 |
1804 |
430.44 |
|
|
|
3 |
A' |
1254 |
1251 |
56.51 |
|
|
|
4 |
A' |
597 |
595 |
146.73 |
|
|
|
5 |
A' |
325 |
325 |
16.32 |
|
|
|
6 |
A" |
856 |
854 |
5.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3900.8 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3891.0 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 |
-0.011 |
|
|
|
2 |
O |
-0.156 |
|
|
|
3 |
H |
0.235 |
|
|
|
4 |
Br |
-0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.766 |
-0.379 |
0.000 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.719 |
-3.326 |
0.000 |
y |
-3.326 |
-30.595 |
0.000 |
z |
0.000 |
0.000 |
-29.486 |
|
Traceless |
| x | y | z |
x |
1.322 |
-3.326 |
0.000 |
y |
-3.326 |
-1.492 |
0.000 |
z |
0.000 |
0.000 |
0.171 |
|
Polar |
3z2-r2 | 0.341 |
x2-y2 | 1.876 |
xy | -3.326 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.552 |
-0.208 |
0.000 |
y |
-0.208 |
7.659 |
0.000 |
z |
0.000 |
0.000 |
2.368 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |