Vibrational Frequencies calculated at PBEPBE/6-31+G**
| 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' |
1878 |
1857 |
374.41 |
|
|
|
| 2 |
A' |
1675 |
1656 |
338.67 |
|
|
|
| 3 |
A' |
1334 |
1319 |
238.99 |
|
|
|
| 4 |
A' |
775 |
766 |
47.17 |
|
|
|
| 5 |
A' |
605 |
598 |
11.11 |
|
|
|
| 6 |
A' |
262 |
259 |
15.60 |
|
|
|
| 7 |
A' |
187 |
185 |
0.11 |
|
|
|
| 8 |
A" |
415 |
411 |
4.93 |
|
|
|
| 9 |
A" |
130 |
129 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3630.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3589.4 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.124 |
|
|
|
| 2 |
N |
-0.107 |
|
|
|
| 3 |
O |
0.264 |
|
|
|
| 4 |
O |
-0.022 |
|
|
|
| 5 |
O |
-0.011 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.481 |
-2.173 |
0.000 |
2.226 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.448 |
-0.047 |
0.000 |
| y |
-0.047 |
8.370 |
0.000 |
| z |
0.000 |
0.000 |
2.530 |
<r2> (average value of r
2) Å
2
| <r2> |
100.341 |
| (<r2>)1/2 |
10.017 |