Vibrational Frequencies calculated at TPSSh/STO-3G
| 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 |
1615 |
1615 |
111.86 |
28.66 |
0.27 |
0.42 |
| 2 |
Σ |
994 |
994 |
23.56 |
2.78 |
0.43 |
0.60 |
| 3 |
Π |
282 |
282 |
0.69 |
0.05 |
0.75 |
0.86 |
| 3 |
Π |
282 |
282 |
0.69 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1586.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1586.3 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 TPSSh/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.106 |
|
|
|
| 2 |
N |
-0.171 |
|
|
|
| 3 |
N |
0.065 |
|
|
|
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 |
0.606 |
0.606 |
| 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 |
0.907 |
0.000 |
0.000 |
| y |
0.000 |
0.907 |
0.000 |
| z |
0.000 |
0.000 |
3.432 |
<r2> (average value of r
2) Å
2
| <r2> |
31.916 |
| (<r2>)1/2 |
5.649 |