Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
| 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 |
1886 |
1807 |
1.19 |
|
|
|
| 2 |
A1 |
1073 |
1028 |
34.98 |
|
|
|
| 3 |
A1 |
471 |
451 |
1.60 |
|
|
|
| 4 |
A1 |
264 |
253 |
0.33 |
|
|
|
| 5 |
A2 |
255 |
244 |
0.00 |
|
|
|
| 6 |
B1 |
144 |
138 |
0.10 |
|
|
|
| 7 |
B2 |
1829 |
1751 |
445.13 |
|
|
|
| 8 |
B2 |
767 |
735 |
1.09 |
|
|
|
| 9 |
B2 |
509 |
488 |
942.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3599.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3446.8 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 B1B95/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.294 |
|
|
|
| 2 |
N |
0.311 |
|
|
|
| 3 |
N |
0.311 |
|
|
|
| 4 |
O |
-0.164 |
|
|
|
| 5 |
O |
-0.164 |
|
|
|
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 |
-0.290 |
0.290 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.055 |
0.000 |
0.000 |
| y |
0.000 |
-27.624 |
0.000 |
| z |
0.000 |
0.000 |
-27.209 |
|
| Traceless |
| | x | y | z |
| x |
3.361 |
0.000 |
0.000 |
| y |
0.000 |
-1.992 |
0.000 |
| z |
0.000 |
0.000 |
-1.369 |
|
| Polar |
| 3z2-r2 | -2.738 |
| x2-y2 | 3.569 |
| 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 |
2.249 |
0.000 |
0.000 |
| y |
0.000 |
7.419 |
0.000 |
| z |
0.000 |
0.000 |
2.822 |
<r2> (average value of r
2) Å
2
| <r2> |
111.270 |
| (<r2>)1/2 |
10.548 |