Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A1 |
1798 |
1768 |
0.10 |
|
|
|
| 2 |
A1 |
979 |
963 |
33.65 |
|
|
|
| 3 |
A1 |
389 |
383 |
1.61 |
|
|
|
| 4 |
A1 |
217 |
213 |
0.03 |
|
|
|
| 5 |
A2 |
232 |
228 |
0.00 |
|
|
|
| 6 |
B1 |
126 |
123 |
0.00 |
|
|
|
| 7 |
B2 |
1743 |
1714 |
526.26 |
|
|
|
| 8 |
B2 |
679 |
668 |
19.34 |
|
|
|
| 9 |
B2 |
399 |
392 |
773.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3280.3 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 3226.2 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 PBEPBEultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.276 |
|
|
|
| 2 |
N |
0.289 |
|
|
|
| 3 |
N |
0.289 |
|
|
|
| 4 |
O |
-0.151 |
|
|
|
| 5 |
O |
-0.151 |
|
|
|
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 |
-0.354 |
0.354 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.329 |
0.000 |
0.000 |
| y |
0.000 |
-26.963 |
0.000 |
| z |
0.000 |
0.000 |
-27.402 |
|
| Traceless |
| | x | y | z |
| x |
2.854 |
0.000 |
0.000 |
| y |
0.000 |
-1.098 |
0.000 |
| z |
0.000 |
0.000 |
-1.756 |
|
| Polar |
| 3z2-r2 | -3.512 |
| x2-y2 | 2.634 |
| 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 |
1.858 |
0.000 |
0.000 |
| y |
0.000 |
8.356 |
0.000 |
| z |
0.000 |
0.000 |
2.686 |
<r2> (average value of r
2) Å
2
| <r2> |
118.587 |
| (<r2>)1/2 |
10.890 |