Vibrational Frequencies calculated at wB97X-D/TZVP
| 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' |
2035 |
1943 |
0.00 |
|
|
|
| 2 |
A2" |
732 |
699 |
191.90 |
|
|
|
| 3 |
E' |
2029 |
1938 |
278.42 |
|
|
|
| 3 |
E' |
2029 |
1938 |
278.50 |
|
|
|
| 4 |
E' |
777 |
742 |
158.85 |
|
|
|
| 4 |
E' |
777 |
742 |
158.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4188.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 4000.3 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ga |
0.438 |
|
|
|
| 2 |
H |
-0.146 |
|
|
|
| 3 |
H |
-0.146 |
|
|
|
| 4 |
H |
-0.146 |
|
|
|
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 |
-21.412 |
0.000 |
0.000 |
| y |
0.000 |
-21.412 |
0.000 |
| z |
0.000 |
0.000 |
-15.910 |
|
| Traceless |
| | x | y | z |
| x |
-2.751 |
0.000 |
0.000 |
| y |
0.000 |
-2.751 |
0.000 |
| z |
0.000 |
0.000 |
5.503 |
|
| Polar |
| 3z2-r2 | 11.005 |
| 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 |
4.950 |
0.000 |
0.000 |
| y |
0.000 |
4.947 |
0.000 |
| z |
0.000 |
0.000 |
2.708 |
<r2> (average value of r
2) Å
2
| <r2> |
19.584 |
| (<r2>)1/2 |
4.425 |