Vibrational Frequencies calculated at LSDA/aug-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 |
2568 |
2539 |
95.13 |
|
|
|
2 |
A1 |
2232 |
2207 |
121.64 |
|
|
|
3 |
A1 |
1142 |
1129 |
71.70 |
|
|
|
4 |
A1 |
693 |
685 |
146.59 |
|
|
|
5 |
E |
2251 |
2225 |
242.09 |
|
|
|
5 |
E |
2250 |
2225 |
242.01 |
|
|
|
6 |
E |
1205 |
1192 |
0.76 |
|
|
|
6 |
E |
1205 |
1192 |
0.76 |
|
|
|
7 |
E |
1019 |
1008 |
15.64 |
|
|
|
7 |
E |
1019 |
1008 |
15.64 |
|
|
|
8 |
E |
488 |
483 |
4.32 |
|
|
|
8 |
E |
488 |
483 |
4.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8280.6 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 8187.0 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 LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
-0.711 |
|
|
|
2 |
B |
-2.512 |
|
|
|
3 |
H |
0.940 |
|
|
|
4 |
H |
0.761 |
|
|
|
5 |
H |
0.761 |
|
|
|
6 |
H |
0.761 |
|
|
|
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 |
-5.779 |
5.779 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.440 |
0.000 |
0.000 |
y |
0.000 |
-14.440 |
0.000 |
z |
0.000 |
0.000 |
-5.268 |
|
Traceless |
| x | y | z |
x |
-4.586 |
0.000 |
0.000 |
y |
0.000 |
-4.586 |
0.000 |
z |
0.000 |
0.000 |
9.172 |
|
Polar |
3z2-r2 | 18.343 |
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 |
4.850 |
0.000 |
0.000 |
y |
0.000 |
4.851 |
0.000 |
z |
0.000 |
0.000 |
5.350 |
<r2> (average value of r
2) Å
2
<r2> |
21.239 |
(<r2>)1/2 |
4.609 |