Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
| 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' |
2044 |
1965 |
0.00 |
|
|
|
| 2 |
A2" |
719 |
692 |
171.80 |
|
|
|
| 3 |
E' |
2043 |
1964 |
256.11 |
|
|
|
| 3 |
E' |
2043 |
1964 |
256.09 |
|
|
|
| 4 |
E' |
745 |
716 |
147.29 |
|
|
|
| 4 |
E' |
745 |
716 |
147.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4168.8 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 4007.9 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 B3PW91/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ga |
0.005 |
|
|
|
| 2 |
H |
-0.002 |
|
|
|
| 3 |
H |
-0.002 |
|
|
|
| 4 |
H |
-0.002 |
|
|
|
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 |
-21.142 |
0.000 |
0.000 |
| y |
0.000 |
-21.142 |
0.000 |
| z |
0.000 |
0.000 |
-15.885 |
|
| Traceless |
| | x | y | z |
| x |
-2.628 |
0.000 |
0.000 |
| y |
0.000 |
-2.628 |
0.000 |
| z |
0.000 |
0.000 |
5.257 |
|
| Polar |
| 3z2-r2 | 10.513 |
| 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 |
5.100 |
0.000 |
0.000 |
| y |
0.000 |
5.100 |
0.000 |
| z |
0.000 |
0.000 |
3.624 |
<r2> (average value of r
2) Å
2
| <r2> |
19.438 |
| (<r2>)1/2 |
4.409 |