Vibrational Frequencies calculated at TPSSh/aug-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 |
Σ |
2254 |
2180 |
28.76 |
91.47 |
0.24 |
0.39 |
2 |
Σ |
590 |
571 |
2.07 |
8.21 |
0.10 |
0.17 |
3 |
Π |
352 |
341 |
1.18 |
1.06 |
0.75 |
0.86 |
3 |
Π |
352 |
341 |
1.18 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1774.0 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 1716.0 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 TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.321 |
|
|
|
2 |
N |
-0.213 |
|
|
|
3 |
Br |
0.534 |
|
|
|
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 |
3.198 |
3.198 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.064 |
0.000 |
0.000 |
y |
0.000 |
4.064 |
0.000 |
z |
0.000 |
0.000 |
8.274 |
<r2> (average value of r
2) Å
2
<r2> |
79.273 |
(<r2>)1/2 |
8.904 |