Vibrational Frequencies calculated at TPSSh/3-21G
| 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 |
1457 |
1412 |
8.19 |
54.05 |
0.32 |
0.49 |
| 2 |
Σ |
975 |
945 |
0.49 |
1.27 |
0.73 |
0.84 |
| 3 |
Π |
387 |
375 |
1.64 |
0.00 |
0.75 |
0.86 |
| 3 |
Π |
387 |
375 |
1.64 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1603.3 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1553.3 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.336 |
|
|
|
| 2 |
N |
-0.397 |
|
|
|
| 3 |
N |
0.060 |
|
|
|
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 |
0.731 |
0.731 |
| 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 |
1.635 |
0.000 |
0.000 |
| y |
0.000 |
1.635 |
0.000 |
| z |
0.000 |
0.000 |
4.984 |
<r2> (average value of r
2) Å
2
| <r2> |
31.260 |
| (<r2>)1/2 |
5.591 |