Vibrational Frequencies calculated at B3LYP/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
643 |
626 |
1.85 |
20514.67 |
0.33 |
0.50 |
2 |
A1 |
230 |
224 |
14.79 |
50.23 |
0.52 |
0.68 |
3 |
B2 |
611 |
596 |
99.93 |
470.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 741.8 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 722.9 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.856 |
|
|
|
2 |
O |
-0.428 |
|
|
|
3 |
O |
-0.428 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
3.170 |
3.170 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.351 |
0.000 |
0.000 |
y |
0.000 |
-31.635 |
0.000 |
z |
0.000 |
0.000 |
-25.671 |
|
Traceless |
| x | y | z |
x |
4.302 |
0.000 |
0.000 |
y |
0.000 |
-6.624 |
0.000 |
z |
0.000 |
0.000 |
2.322 |
|
Polar |
3z2-r2 | 4.644 |
x2-y2 | 7.284 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.162 |
0.000 |
0.000 |
y |
0.000 |
16.996 |
0.000 |
z |
0.000 |
0.000 |
2.836 |
<r2> (average value of r
2) Å
2
<r2> |
51.336 |
(<r2>)1/2 |
7.165 |