Vibrational Frequencies calculated at TPSSh/cc-pVQZ
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 |
2325 |
2325 |
354.70 |
10.58 |
0.21 |
0.35 |
2 |
Σ |
1325 |
1325 |
56.86 |
17.20 |
0.20 |
0.33 |
3 |
Π |
615 |
615 |
4.78 |
0.20 |
0.75 |
0.86 |
3 |
Π |
615 |
615 |
4.78 |
0.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2439.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2439.3 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.031 |
|
|
|
2 |
N |
0.243 |
|
|
|
3 |
O |
-0.212 |
|
|
|
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 |
0.042 |
0.042 |
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 |
1.649 |
0.000 |
0.000 |
y |
0.000 |
1.649 |
0.000 |
z |
0.000 |
0.000 |
4.555 |
<r2> (average value of r
2) Å
2
<r2> |
30.217 |
(<r2>)1/2 |
5.497 |