Vibrational Frequencies calculated at PBE1PBE/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' |
3528 |
3363 |
35.39 |
124.81 |
0.33 |
0.49 |
2 |
A' |
2355 |
2245 |
345.87 |
15.71 |
0.33 |
0.50 |
3 |
A' |
1341 |
1278 |
0.54 |
20.64 |
0.32 |
0.49 |
4 |
A' |
1210 |
1153 |
222.11 |
5.24 |
0.50 |
0.66 |
5 |
A' |
542 |
517 |
16.75 |
0.62 |
0.54 |
0.71 |
6 |
A" |
619 |
590 |
0.25 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4797.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 4572.5 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.500 |
|
|
|
2 |
N |
0.366 |
|
|
|
3 |
N |
-0.239 |
|
|
|
4 |
H |
0.373 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.852 |
-0.726 |
0.000 |
1.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.439 |
-2.130 |
0.000 |
y |
-2.130 |
-19.259 |
0.000 |
z |
0.000 |
0.000 |
-16.917 |
|
Traceless |
| x | y | z |
x |
3.650 |
-2.130 |
0.000 |
y |
-2.130 |
-3.581 |
0.000 |
z |
0.000 |
0.000 |
-0.068 |
|
Polar |
3z2-r2 | -0.136 |
x2-y2 | 4.821 |
xy | -2.130 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.854 |
-0.790 |
0.000 |
y |
-0.790 |
5.239 |
0.000 |
z |
0.000 |
0.000 |
1.263 |
<r2> (average value of r
2) Å
2
<r2> |
33.394 |
(<r2>)1/2 |
5.779 |