Vibrational Frequencies calculated at M06-2X/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 |
A1 |
3548 |
3378 |
1.22 |
209.70 |
0.02 |
0.04 |
2 |
A1 |
1568 |
1493 |
37.96 |
357.48 |
0.34 |
0.51 |
3 |
A1 |
831 |
791 |
132.73 |
14.61 |
0.75 |
0.86 |
4 |
B1 |
426 |
406 |
186.07 |
6.63 |
0.75 |
0.86 |
5 |
B2 |
3627 |
3454 |
0.29 |
109.37 |
0.75 |
0.86 |
6 |
B2 |
432 |
411 |
155.76 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5216.1 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4966.8 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.404 |
|
|
|
2 |
N |
-0.931 |
|
|
|
3 |
H |
0.263 |
|
|
|
4 |
H |
0.263 |
|
|
|
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 |
-4.804 |
4.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.531 |
0.000 |
0.000 |
y |
0.000 |
-8.747 |
0.000 |
z |
0.000 |
0.000 |
0.342 |
|
Traceless |
| x | y | z |
x |
-9.329 |
0.000 |
0.000 |
y |
0.000 |
-2.153 |
0.000 |
z |
0.000 |
0.000 |
11.482 |
|
Polar |
3z2-r2 | 22.963 |
x2-y2 | -4.784 |
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 |
4.358 |
0.000 |
0.000 |
y |
0.000 |
2.237 |
0.000 |
z |
0.000 |
0.000 |
3.597 |
<r2> (average value of r
2) Å
2
<r2> |
14.464 |
(<r2>)1/2 |
3.803 |