Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3458 |
3354 |
4.80 |
199.35 |
0.09 |
0.16 |
2 |
A1 |
1550 |
1504 |
13.23 |
9.07 |
0.73 |
0.84 |
3 |
A1 |
854 |
828 |
60.96 |
156.28 |
0.12 |
0.21 |
4 |
B1 |
371 |
360 |
65.87 |
402.36 |
0.75 |
0.86 |
5 |
B2 |
3521 |
3415 |
3.35 |
167.72 |
0.75 |
0.86 |
6 |
B2 |
382 |
371 |
103.64 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5068.0 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 4915.9 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.265 |
|
|
|
2 |
N |
-0.364 |
|
|
|
3 |
H |
0.049 |
|
|
|
4 |
H |
0.049 |
|
|
|
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 |
-4.127 |
4.127 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.645 |
0.000 |
0.000 |
y |
0.000 |
-9.091 |
0.000 |
z |
0.000 |
0.000 |
-0.549 |
|
Traceless |
| x | y | z |
x |
-8.825 |
0.000 |
0.000 |
y |
0.000 |
-1.994 |
0.000 |
z |
0.000 |
0.000 |
10.819 |
|
Polar |
3z2-r2 | 21.638 |
x2-y2 | -4.555 |
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 |
6.261 |
0.000 |
0.000 |
y |
0.000 |
2.600 |
0.000 |
z |
0.000 |
0.000 |
4.201 |
<r2> (average value of r
2) Å
2
<r2> |
14.699 |
(<r2>)1/2 |
3.834 |