Vibrational Frequencies calculated at PBEPBE/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' |
1877 |
1851 |
307.01 |
|
|
|
| 2 |
A' |
1709 |
1685 |
253.51 |
|
|
|
| 3 |
A' |
1346 |
1328 |
243.78 |
|
|
|
| 4 |
A' |
778 |
767 |
51.81 |
|
|
|
| 5 |
A' |
613 |
604 |
6.74 |
|
|
|
| 6 |
A' |
272 |
269 |
11.40 |
|
|
|
| 7 |
A' |
196 |
193 |
0.70 |
|
|
|
| 8 |
A" |
419 |
413 |
4.43 |
|
|
|
| 9 |
A" |
142 |
140 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3675.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 3625.0 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 PBEPBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.171 |
|
|
|
| 2 |
N |
0.422 |
|
|
|
| 3 |
O |
-0.031 |
|
|
|
| 4 |
O |
-0.272 |
|
|
|
| 5 |
O |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.439 |
-1.852 |
0.000 |
1.903 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.556 |
0.850 |
0.000 |
| y |
0.850 |
-26.743 |
0.000 |
| z |
0.000 |
0.000 |
-24.007 |
|
| Traceless |
| | x | y | z |
| x |
-3.181 |
0.850 |
0.000 |
| y |
0.850 |
-0.461 |
0.000 |
| z |
0.000 |
0.000 |
3.642 |
|
| Polar |
| 3z2-r2 | 7.284 |
| x2-y2 | -1.814 |
| xy | 0.850 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.344 |
-0.184 |
0.000 |
| y |
-0.184 |
6.897 |
0.000 |
| z |
0.000 |
0.000 |
1.787 |
<r2> (average value of r
2) Å
2
| <r2> |
98.896 |
| (<r2>)1/2 |
9.945 |