Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3527 |
3348 |
34.42 |
125.56 |
0.33 |
0.49 |
2 |
A' |
2353 |
2234 |
346.92 |
15.94 |
0.33 |
0.50 |
3 |
A' |
1338 |
1270 |
0.30 |
20.53 |
0.33 |
0.50 |
4 |
A' |
1210 |
1148 |
222.05 |
5.15 |
0.47 |
0.64 |
5 |
A' |
542 |
514 |
16.74 |
0.63 |
0.55 |
0.71 |
6 |
A" |
619 |
588 |
0.38 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4794.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 4551.1 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.493 |
|
|
|
2 |
N |
0.364 |
|
|
|
3 |
N |
-0.238 |
|
|
|
4 |
H |
0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.834 |
-0.712 |
0.000 |
1.967 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.426 |
-2.141 |
0.000 |
y |
-2.141 |
-19.202 |
0.000 |
z |
0.000 |
0.000 |
-16.855 |
|
Traceless |
| x | y | z |
x |
3.602 |
-2.141 |
0.000 |
y |
-2.141 |
-3.561 |
0.000 |
z |
0.000 |
0.000 |
-0.041 |
|
Polar |
3z2-r2 | -0.081 |
x2-y2 | 4.776 |
xy | -2.141 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.839 |
-0.767 |
0.000 |
y |
-0.767 |
5.229 |
0.000 |
z |
0.000 |
0.000 |
1.257 |
<r2> (average value of r
2) Å
2
<r2> |
33.327 |
(<r2>)1/2 |
5.773 |