Vibrational Frequencies calculated at TPSSh/6-31+G**
| 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 |
1507 |
1450 |
0.95 |
38.42 |
0.23 |
0.37 |
| 2 |
Σ |
1280 |
1232 |
15.78 |
25.68 |
0.35 |
0.52 |
| 3 |
Π |
386 |
372 |
6.07 |
0.03 |
0.75 |
0.86 |
| 3 |
Π |
386 |
372 |
6.07 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1779.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1712.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.117 |
|
|
|
| 2 |
N |
0.025 |
|
|
|
| 3 |
N |
0.092 |
|
|
|
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 |
0.750 |
0.750 |
| 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 |
2.383 |
0.000 |
0.000 |
| y |
0.000 |
2.383 |
0.000 |
| z |
0.000 |
0.000 |
6.112 |
<r2> (average value of r
2) Å
2
| <r2> |
30.676 |
| (<r2>)1/2 |
5.539 |