Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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 |
3415 |
3373 |
2.69 |
205.10 |
0.04 |
0.07 |
2 |
A1 |
1516 |
1497 |
18.58 |
10.61 |
0.36 |
0.53 |
3 |
A1 |
826 |
816 |
93.49 |
82.15 |
0.08 |
0.15 |
4 |
B1 |
401 |
397 |
68.13 |
186.70 |
0.75 |
0.86 |
5 |
B2 |
3486 |
3444 |
3.09 |
123.20 |
0.75 |
0.86 |
6 |
B2 |
374 |
370 |
112.72 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5008.8 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 4948.2 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.608 |
|
|
|
2 |
N |
-0.850 |
|
|
|
3 |
H |
0.121 |
|
|
|
4 |
H |
0.121 |
|
|
|
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 |
-4.407 |
4.407 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.162 |
0.000 |
0.000 |
y |
0.000 |
-8.803 |
0.000 |
z |
0.000 |
0.000 |
-0.488 |
|
Traceless |
| x | y | z |
x |
-8.517 |
0.000 |
0.000 |
y |
0.000 |
-1.978 |
0.000 |
z |
0.000 |
0.000 |
10.494 |
|
Polar |
3z2-r2 | 20.989 |
x2-y2 | -4.359 |
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 |
5.636 |
0.000 |
0.000 |
y |
0.000 |
2.754 |
0.000 |
z |
0.000 |
0.000 |
4.377 |
<r2> (average value of r
2) Å
2
<r2> |
14.470 |
(<r2>)1/2 |
3.804 |