Vibrational Frequencies calculated at B3LYP/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 |
2607 |
2510 |
125.34 |
|
|
|
2 |
A1 |
2261 |
2176 |
151.76 |
|
|
|
3 |
A1 |
1233 |
1187 |
103.70 |
|
|
|
4 |
A1 |
696 |
670 |
157.11 |
|
|
|
5 |
E |
2223 |
2140 |
343.85 |
|
|
|
5 |
E |
2223 |
2140 |
343.81 |
|
|
|
6 |
E |
1277 |
1229 |
2.92 |
|
|
|
6 |
E |
1277 |
1229 |
2.92 |
|
|
|
7 |
E |
1118 |
1076 |
30.67 |
|
|
|
7 |
E |
1118 |
1076 |
30.66 |
|
|
|
8 |
E |
486 |
467 |
3.95 |
|
|
|
8 |
E |
486 |
467 |
3.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8502.1 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8184.1 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.659 |
|
|
|
2 |
B |
-0.573 |
|
|
|
3 |
H |
0.014 |
|
|
|
4 |
H |
-0.033 |
|
|
|
5 |
H |
-0.033 |
|
|
|
6 |
H |
-0.033 |
|
|
|
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 |
-5.954 |
5.954 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.282 |
0.000 |
0.000 |
y |
0.000 |
-14.282 |
0.000 |
z |
0.000 |
0.000 |
-4.869 |
|
Traceless |
| x | y | z |
x |
-4.707 |
0.000 |
0.000 |
y |
0.000 |
-4.707 |
0.000 |
z |
0.000 |
0.000 |
9.414 |
|
Polar |
3z2-r2 | 18.828 |
x2-y2 | 0.000 |
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 |
4.181 |
0.000 |
0.000 |
y |
0.000 |
4.181 |
0.000 |
z |
0.000 |
0.000 |
4.778 |
<r2> (average value of r
2) Å
2
<r2> |
20.975 |
(<r2>)1/2 |
4.580 |