Vibrational Frequencies calculated at B97D3/6-31G*
| 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' |
1897 |
1860 |
339.83 |
|
|
|
| 2 |
A' |
1703 |
1669 |
270.87 |
|
|
|
| 3 |
A' |
1348 |
1321 |
275.16 |
|
|
|
| 4 |
A' |
785 |
770 |
58.39 |
|
|
|
| 5 |
A' |
598 |
587 |
7.14 |
|
|
|
| 6 |
A' |
269 |
264 |
11.61 |
|
|
|
| 7 |
A' |
187 |
183 |
0.17 |
|
|
|
| 8 |
A" |
411 |
402 |
4.30 |
|
|
|
| 9 |
A" |
137 |
134 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3666.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 3595.0 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 B97D3/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.177 |
|
|
|
| 2 |
N |
0.434 |
|
|
|
| 3 |
O |
-0.031 |
|
|
|
| 4 |
O |
-0.282 |
|
|
|
| 5 |
O |
-0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.469 |
-1.971 |
0.000 |
2.026 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.461 |
0.911 |
0.000 |
| y |
0.911 |
-26.556 |
0.000 |
| z |
0.000 |
0.000 |
-23.880 |
|
| Traceless |
| | x | y | z |
| x |
-3.243 |
0.911 |
0.000 |
| y |
0.911 |
-0.385 |
0.000 |
| z |
0.000 |
0.000 |
3.629 |
|
| Polar |
| 3z2-r2 | 7.257 |
| x2-y2 | -1.905 |
| xy | 0.911 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.371 |
-0.131 |
0.000 |
| y |
-0.131 |
7.155 |
0.000 |
| z |
0.000 |
0.000 |
1.788 |
<r2> (average value of r
2) Å
2
| <r2> |
100.354 |
| (<r2>)1/2 |
10.018 |