Vibrational Frequencies calculated at PBE1PBE/6-31G**
| 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' |
2008 |
1914 |
0.00 |
|
|
|
| 2 |
A2" |
715 |
682 |
182.97 |
|
|
|
| 3 |
E' |
2015 |
1920 |
227.90 |
|
|
|
| 3 |
E' |
2015 |
1920 |
227.93 |
|
|
|
| 4 |
E' |
773 |
736 |
131.15 |
|
|
|
| 4 |
E' |
773 |
736 |
131.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4148.4 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3953.9 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 PBE1PBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ga |
0.017 |
|
|
|
| 2 |
H |
-0.006 |
|
|
|
| 3 |
H |
-0.006 |
|
|
|
| 4 |
H |
-0.006 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.353 |
0.000 |
0.000 |
| y |
0.000 |
-21.353 |
0.000 |
| z |
0.000 |
0.000 |
-16.184 |
|
| Traceless |
| | x | y | z |
| x |
-2.584 |
0.000 |
0.000 |
| y |
0.000 |
-2.584 |
0.000 |
| z |
0.000 |
0.000 |
5.169 |
|
| Polar |
| 3z2-r2 | 10.338 |
| 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 |
4.463 |
0.000 |
0.000 |
| y |
0.000 |
4.464 |
0.000 |
| z |
0.000 |
0.000 |
3.148 |
<r2> (average value of r
2) Å
2
| <r2> |
19.610 |
| (<r2>)1/2 |
4.428 |