Vibrational Frequencies calculated at wB97X-D/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 |
2392 |
2290 |
416.54 |
16.72 |
0.18 |
0.30 |
| 2 |
Σ |
1365 |
1307 |
75.31 |
17.75 |
0.16 |
0.28 |
| 3 |
Π |
613 |
586 |
5.09 |
0.09 |
0.75 |
0.86 |
| 3 |
Π |
613 |
586 |
5.09 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2491.2 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 2384.9 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 wB97X-D/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.023 |
|
|
|
| 2 |
N |
0.401 |
|
|
|
| 3 |
O |
-0.424 |
|
|
|
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 |
-0.125 |
0.125 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.315 |
0.000 |
0.000 |
| y |
0.000 |
-15.315 |
0.000 |
| z |
0.000 |
0.000 |
-19.028 |
|
| Traceless |
| | x | y | z |
| x |
1.856 |
0.000 |
0.000 |
| y |
0.000 |
1.856 |
0.000 |
| z |
0.000 |
0.000 |
-3.712 |
|
| Polar |
| 3z2-r2 | -7.425 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.868 |
0.000 |
0.000 |
| y |
0.000 |
1.868 |
0.000 |
| z |
0.000 |
0.000 |
4.755 |
<r2> (average value of r
2) Å
2
| <r2> |
30.344 |
| (<r2>)1/2 |
5.509 |