Vibrational Frequencies calculated at LSDA/aug-cc-pCVTZ
| 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 |
2362 |
2362 |
342.87 |
8.43 |
0.14 |
0.24 |
| 2 |
Σ |
1355 |
1355 |
43.06 |
21.78 |
0.15 |
0.27 |
| 3 |
Π |
619 |
619 |
4.09 |
0.06 |
0.75 |
0.86 |
| 3 |
Π |
619 |
619 |
4.09 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2476.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2476.7 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 LSDA/aug-cc-pCVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.385 |
|
|
|
| 2 |
N |
0.850 |
|
|
|
| 3 |
O |
-0.465 |
|
|
|
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 |
0.194 |
0.194 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.362 |
0.000 |
0.000 |
| y |
0.000 |
-15.362 |
0.000 |
| z |
0.000 |
0.000 |
-19.158 |
|
| Traceless |
| | x | y | z |
| x |
1.898 |
0.000 |
0.000 |
| y |
0.000 |
1.898 |
0.000 |
| z |
0.000 |
0.000 |
-3.796 |
|
| Polar |
| 3z2-r2 | -7.591 |
| 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 |
1.983 |
0.000 |
0.000 |
| y |
0.000 |
1.983 |
0.000 |
| z |
0.000 |
0.000 |
4.771 |
<r2> (average value of r
2) Å
2
| <r2> |
30.243 |
| (<r2>)1/2 |
5.499 |