Vibrational Frequencies calculated at PBEPBE/cc-pVTZ
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 |
1783 |
1771 |
0.02 |
|
|
|
2 |
A1 |
968 |
961 |
34.12 |
|
|
|
3 |
A1 |
380 |
378 |
2.39 |
|
|
|
4 |
A1 |
214 |
213 |
0.00 |
|
|
|
5 |
A2 |
233 |
231 |
0.00 |
|
|
|
6 |
B1 |
126 |
125 |
0.01 |
|
|
|
7 |
B2 |
1732 |
1720 |
586.48 |
|
|
|
8 |
B2 |
683 |
679 |
14.41 |
|
|
|
9 |
B2 |
372 |
369 |
856.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3245.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 3222.9 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.175 |
|
|
|
2 |
N |
0.117 |
|
|
|
3 |
N |
0.117 |
|
|
|
4 |
O |
-0.029 |
|
|
|
5 |
O |
-0.029 |
|
|
|
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 |
-0.421 |
0.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.538 |
0.000 |
0.000 |
y |
0.000 |
-27.065 |
0.000 |
z |
0.000 |
0.000 |
-27.724 |
|
Traceless |
| x | y | z |
x |
2.857 |
0.000 |
0.000 |
y |
0.000 |
-0.934 |
0.000 |
z |
0.000 |
0.000 |
-1.923 |
|
Polar |
3z2-r2 | -3.846 |
x2-y2 | 2.528 |
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 |
2.188 |
0.000 |
0.000 |
y |
0.000 |
8.797 |
0.000 |
z |
0.000 |
0.000 |
3.098 |
<r2> (average value of r
2) Å
2
<r2> |
118.625 |
(<r2>)1/2 |
10.892 |