Vibrational Frequencies calculated at PBE1PBE/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1975 |
1877 |
340.67 |
|
|
|
| 2 |
A' |
1845 |
1754 |
329.96 |
|
|
|
| 3 |
A' |
1445 |
1373 |
238.20 |
|
|
|
| 4 |
A' |
829 |
788 |
37.50 |
|
|
|
| 5 |
A' |
710 |
675 |
20.16 |
|
|
|
| 6 |
A' |
315 |
299 |
21.70 |
|
|
|
| 7 |
A' |
243 |
231 |
2.24 |
|
|
|
| 8 |
A" |
497 |
473 |
9.46 |
|
|
|
| 9 |
A" |
148 |
141 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4004.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3805.0 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 PBE1PBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.206 |
|
|
|
| 2 |
N |
0.492 |
|
|
|
| 3 |
O |
-0.059 |
|
|
|
| 4 |
O |
-0.312 |
|
|
|
| 5 |
O |
-0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.492 |
-1.862 |
0.000 |
1.926 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.977 |
0.855 |
0.000 |
| y |
0.855 |
-27.365 |
0.000 |
| z |
0.000 |
0.000 |
-23.944 |
|
| Traceless |
| | x | y | z |
| x |
-3.322 |
0.855 |
0.000 |
| y |
0.855 |
-0.904 |
0.000 |
| z |
0.000 |
0.000 |
4.226 |
|
| Polar |
| 3z2-r2 | 8.453 |
| x2-y2 | -1.612 |
| xy | 0.855 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.235 |
-0.296 |
0.000 |
| y |
-0.296 |
6.120 |
0.000 |
| z |
0.000 |
0.000 |
1.750 |
<r2> (average value of r
2) Å
2
| <r2> |
92.797 |
| (<r2>)1/2 |
9.633 |