Vibrational Frequencies calculated at B97D3/TZVP
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 |
3421 |
3372 |
8.01 |
186.89 |
0.07 |
0.13 |
2 |
A1 |
1542 |
1520 |
22.17 |
4.10 |
0.30 |
0.46 |
3 |
A1 |
798 |
786 |
121.52 |
29.45 |
0.07 |
0.14 |
4 |
B1 |
396 |
390 |
122.19 |
181.87 |
0.75 |
0.86 |
5 |
B2 |
3495 |
3445 |
10.94 |
124.98 |
0.75 |
0.86 |
6 |
B2 |
416 |
410 |
150.11 |
1.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5034.0 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 4961.5 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.596 |
|
|
|
2 |
N |
-0.942 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
H |
0.173 |
|
|
|
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 |
-4.762 |
4.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.501 |
0.000 |
0.000 |
y |
0.000 |
-8.591 |
0.000 |
z |
0.000 |
0.000 |
0.303 |
|
Traceless |
| x | y | z |
x |
-8.357 |
0.000 |
0.000 |
y |
0.000 |
-2.492 |
0.000 |
z |
0.000 |
0.000 |
10.849 |
|
Polar |
3z2-r2 | 21.698 |
x2-y2 | -3.910 |
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 |
3.518 |
0.000 |
0.000 |
y |
0.000 |
2.207 |
0.000 |
z |
0.000 |
0.000 |
3.659 |
<r2> (average value of r
2) Å
2
<r2> |
14.349 |
(<r2>)1/2 |
3.788 |