Vibrational Frequencies calculated at wB97X-D/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 |
2581 |
2469 |
136.69 |
|
|
|
2 |
A1 |
2262 |
2163 |
146.57 |
|
|
|
3 |
A1 |
1224 |
1171 |
91.32 |
|
|
|
4 |
A1 |
648 |
620 |
178.07 |
|
|
|
5 |
E |
2252 |
2154 |
359.75 |
|
|
|
5 |
E |
2251 |
2154 |
361.21 |
|
|
|
6 |
E |
1278 |
1222 |
3.13 |
|
|
|
6 |
E |
1278 |
1222 |
3.10 |
|
|
|
7 |
E |
1114 |
1066 |
27.88 |
|
|
|
7 |
E |
1114 |
1066 |
27.92 |
|
|
|
8 |
E |
461 |
441 |
5.80 |
|
|
|
8 |
E |
461 |
441 |
5.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8461.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8093.3 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.512 |
|
|
|
2 |
B |
-0.306 |
|
|
|
3 |
H |
-0.039 |
|
|
|
4 |
H |
-0.056 |
|
|
|
5 |
H |
-0.056 |
|
|
|
6 |
H |
-0.056 |
|
|
|
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 |
-6.301 |
6.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.227 |
0.000 |
0.000 |
y |
0.000 |
-14.227 |
0.000 |
z |
0.000 |
0.000 |
-4.282 |
|
Traceless |
| x | y | z |
x |
-4.972 |
0.000 |
0.000 |
y |
0.000 |
-4.972 |
0.000 |
z |
0.000 |
0.000 |
9.944 |
|
Polar |
3z2-r2 | 19.889 |
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 |
4.045 |
0.000 |
0.000 |
y |
0.000 |
4.041 |
0.003 |
z |
0.000 |
0.003 |
4.675 |
<r2> (average value of r
2) Å
2
<r2> |
21.265 |
(<r2>)1/2 |
4.611 |