Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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' |
1743 |
1723 |
285.19 |
|
|
|
2 |
A' |
1288 |
1273 |
269.55 |
|
|
|
3 |
A' |
779 |
770 |
147.83 |
|
|
|
4 |
A' |
707 |
699 |
3.89 |
|
|
|
5 |
A' |
477 |
471 |
64.76 |
|
|
|
6 |
A' |
368 |
363 |
13.39 |
|
|
|
7 |
A' |
188 |
186 |
0.15 |
|
|
|
8 |
A" |
684 |
677 |
6.41 |
|
|
|
9 |
A" |
127 |
125 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3179.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 3144.3 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.283 |
|
|
|
2 |
O |
-0.469 |
|
|
|
3 |
N |
0.995 |
|
|
|
4 |
O |
-0.406 |
|
|
|
5 |
O |
-0.403 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.857 |
-0.813 |
0.000 |
1.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.438 |
1.130 |
0.000 |
y |
1.130 |
-41.063 |
0.000 |
z |
0.000 |
0.000 |
-38.815 |
|
Traceless |
| x | y | z |
x |
0.501 |
1.130 |
0.000 |
y |
1.130 |
-1.937 |
0.000 |
z |
0.000 |
0.000 |
1.435 |
|
Polar |
3z2-r2 | 2.871 |
x2-y2 | 1.625 |
xy | 1.130 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.589 |
1.768 |
0.000 |
y |
1.768 |
7.655 |
0.000 |
z |
0.000 |
0.000 |
4.963 |
<r2> (average value of r
2) Å
2
<r2> |
188.345 |
(<r2>)1/2 |
13.724 |