Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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 |
3483 |
3367 |
3.61 |
180.95 |
0.08 |
0.15 |
2 |
A1 |
1563 |
1511 |
21.90 |
12.50 |
0.40 |
0.57 |
3 |
A1 |
844 |
816 |
93.23 |
60.95 |
0.07 |
0.14 |
4 |
B1 |
421 |
407 |
90.85 |
98.41 |
0.75 |
0.86 |
5 |
B2 |
3550 |
3432 |
2.14 |
122.82 |
0.75 |
0.86 |
6 |
B2 |
383 |
370 |
104.37 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5121.8 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 4951.2 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.174 |
|
|
|
2 |
N |
-0.345 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
H |
0.086 |
|
|
|
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 |
-4.443 |
4.443 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.413 |
0.000 |
0.000 |
y |
0.000 |
-8.909 |
0.000 |
z |
0.000 |
0.000 |
-0.335 |
|
Traceless |
| x | y | z |
x |
-8.791 |
0.000 |
0.000 |
y |
0.000 |
-2.035 |
0.000 |
z |
0.000 |
0.000 |
10.826 |
|
Polar |
3z2-r2 | 21.652 |
x2-y2 | -4.504 |
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 |
5.635 |
0.000 |
0.000 |
y |
0.000 |
2.991 |
0.000 |
z |
0.000 |
0.000 |
3.938 |
<r2> (average value of r
2) Å
2
<r2> |
14.385 |
(<r2>)1/2 |
3.793 |