Vibrational Frequencies calculated at B3LYP/SDD
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' |
1569 |
1508 |
220.47 |
|
|
|
2 |
A' |
1196 |
1149 |
272.96 |
|
|
|
3 |
A' |
754 |
725 |
211.32 |
|
|
|
4 |
A' |
697 |
670 |
1.54 |
|
|
|
5 |
A' |
548 |
527 |
36.02 |
|
|
|
6 |
A' |
360 |
346 |
0.56 |
|
|
|
7 |
A' |
183 |
176 |
0.03 |
|
|
|
8 |
A" |
640 |
615 |
9.34 |
|
|
|
9 |
A" |
107 |
103 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3026.3 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 2909.2 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.293 |
|
|
|
2 |
O |
-0.329 |
|
|
|
3 |
N |
0.276 |
|
|
|
4 |
O |
-0.115 |
|
|
|
5 |
O |
-0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.574 |
-1.348 |
0.000 |
2.073 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.962 |
1.604 |
0.000 |
y |
1.604 |
-39.056 |
0.000 |
z |
0.000 |
0.000 |
-35.544 |
|
Traceless |
| x | y | z |
x |
0.337 |
1.604 |
0.000 |
y |
1.604 |
-2.803 |
0.000 |
z |
0.000 |
0.000 |
2.465 |
|
Polar |
3z2-r2 | 4.931 |
x2-y2 | 2.093 |
xy | 1.604 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.154 |
2.654 |
0.000 |
y |
2.654 |
6.102 |
0.000 |
z |
0.000 |
0.000 |
1.190 |
<r2> (average value of r
2) Å
2
<r2> |
148.903 |
(<r2>)1/2 |
12.203 |