Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
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 |
3465 |
3348 |
12.08 |
205.27 |
0.05 |
0.10 |
2 |
A1 |
1621 |
1566 |
30.76 |
4.77 |
0.69 |
0.82 |
3 |
A1 |
845 |
816 |
75.70 |
433.96 |
0.18 |
0.31 |
4 |
B1 |
424 |
410 |
83.91 |
1646.00 |
0.75 |
0.86 |
5 |
B2 |
3532 |
3413 |
11.75 |
159.55 |
0.75 |
0.86 |
6 |
B2 |
400 |
386 |
137.95 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5143.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4970.1 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.450 |
|
|
|
2 |
N |
-1.006 |
|
|
|
3 |
H |
0.278 |
|
|
|
4 |
H |
0.278 |
|
|
|
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 |
-3.955 |
3.955 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.612 |
0.000 |
0.000 |
y |
0.000 |
-8.757 |
0.000 |
z |
0.000 |
0.000 |
-0.835 |
|
Traceless |
| x | y | z |
x |
-8.817 |
0.000 |
0.000 |
y |
0.000 |
-1.533 |
0.000 |
z |
0.000 |
0.000 |
10.350 |
|
Polar |
3z2-r2 | 20.700 |
x2-y2 | -4.856 |
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 |
7.128 |
0.000 |
0.000 |
y |
0.000 |
2.246 |
0.000 |
z |
0.000 |
0.000 |
4.200 |
<r2> (average value of r
2) Å
2
<r2> |
14.537 |
(<r2>)1/2 |
3.813 |