Vibrational Frequencies calculated at LSDA/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' |
1547 |
1519 |
105.05 |
|
|
|
2 |
A' |
1151 |
1130 |
218.06 |
|
|
|
3 |
A' |
775 |
761 |
92.51 |
|
|
|
4 |
A' |
743 |
729 |
4.59 |
|
|
|
5 |
A' |
575 |
565 |
7.99 |
|
|
|
6 |
A' |
379 |
372 |
0.05 |
|
|
|
7 |
A' |
205 |
201 |
0.20 |
|
|
|
8 |
A" |
630 |
619 |
7.69 |
|
|
|
9 |
A" |
146 |
143 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3074.7 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 3019.4 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 LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.181 |
|
|
|
2 |
O |
-0.225 |
|
|
|
3 |
N |
0.463 |
|
|
|
4 |
O |
-0.207 |
|
|
|
5 |
O |
-0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.933 |
-0.876 |
0.000 |
1.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.986 |
1.083 |
0.000 |
y |
1.083 |
-40.145 |
0.000 |
z |
0.000 |
0.000 |
-37.650 |
|
Traceless |
| x | y | z |
x |
0.912 |
1.083 |
0.000 |
y |
1.083 |
-2.327 |
0.000 |
z |
0.000 |
0.000 |
1.415 |
|
Polar |
3z2-r2 | 2.831 |
x2-y2 | 2.160 |
xy | 1.083 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.832 |
1.791 |
0.000 |
y |
1.791 |
5.121 |
0.000 |
z |
0.000 |
0.000 |
2.062 |
<r2> (average value of r
2) Å
2
<r2> |
182.974 |
(<r2>)1/2 |
13.527 |