Vibrational Frequencies calculated at LSDA/cc-pVDZ
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' |
1799 |
1779 |
236.53 |
|
|
|
2 |
A' |
894 |
884 |
166.68 |
|
|
|
3 |
A' |
591 |
585 |
78.45 |
|
|
|
4 |
A' |
410 |
405 |
22.97 |
|
|
|
5 |
A' |
220 |
218 |
0.00 |
|
|
|
6 |
A" |
187 |
185 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2050.3 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 2027.7 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.166 |
|
|
|
2 |
O |
-0.253 |
|
|
|
3 |
N |
0.136 |
|
|
|
4 |
O |
-0.050 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.164 |
-0.917 |
0.000 |
0.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.559 |
1.254 |
0.000 |
y |
1.254 |
-32.939 |
0.000 |
z |
0.000 |
0.000 |
-33.002 |
|
Traceless |
| x | y | z |
x |
-0.588 |
1.254 |
0.000 |
y |
1.254 |
0.341 |
0.000 |
z |
0.000 |
0.000 |
0.247 |
|
Polar |
3z2-r2 | 0.494 |
x2-y2 | -0.620 |
xy | 1.254 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.793 |
3.006 |
0.000 |
y |
3.006 |
5.962 |
0.000 |
z |
0.000 |
0.000 |
2.223 |
<r2> (average value of r
2) Å
2
<r2> |
145.476 |
(<r2>)1/2 |
12.061 |