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 |
3547 |
3397 |
0.86 |
157.93 |
0.06 |
0.12 |
2 |
A1 |
1560 |
1494 |
22.25 |
10.81 |
0.53 |
0.69 |
3 |
A1 |
858 |
822 |
72.41 |
53.30 |
0.08 |
0.15 |
4 |
B1 |
352 |
337 |
97.99 |
68.52 |
0.75 |
0.86 |
5 |
B2 |
3626 |
3473 |
0.45 |
117.88 |
0.75 |
0.86 |
6 |
B2 |
381 |
364 |
106.59 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5161.7 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4943.4 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.257 |
|
|
|
2 |
N |
-0.672 |
|
|
|
3 |
H |
0.208 |
|
|
|
4 |
H |
0.208 |
|
|
|
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 |
-4.385 |
4.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.212 |
0.000 |
0.000 |
y |
0.000 |
-8.730 |
0.000 |
z |
0.000 |
0.000 |
0.027 |
|
Traceless |
| x | y | z |
x |
-8.861 |
0.000 |
0.000 |
y |
0.000 |
-2.137 |
0.000 |
z |
0.000 |
0.000 |
10.998 |
|
Polar |
3z2-r2 | 21.997 |
x2-y2 | -4.482 |
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 |
5.020 |
0.000 |
0.000 |
y |
0.000 |
2.757 |
0.000 |
z |
0.000 |
0.000 |
3.736 |
<r2> (average value of r
2) Å
2
<r2> |
14.255 |
(<r2>)1/2 |
3.776 |