Vibrational Frequencies calculated at BLYP/STO-3G
| 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' |
2296 |
2125 |
22.79 |
|
|
|
| 2 |
A2" |
890 |
823 |
0.37 |
|
|
|
| 3 |
E' |
2151 |
1990 |
15.03 |
|
|
|
| 3 |
E' |
2075 |
1920 |
88.04 |
|
|
|
| 4 |
E' |
933 |
863 |
10.24 |
|
|
|
| 4 |
E' |
1503i |
1390i |
517.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3421.4 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3165.5 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ga |
0.334 |
|
|
|
| 2 |
H |
-0.112 |
|
|
|
| 3 |
H |
-0.111 |
|
|
|
| 4 |
H |
-0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.010 |
0.000 |
0.010 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.713 |
0.000 |
0.000 |
| y |
0.000 |
-20.712 |
0.000 |
| z |
0.000 |
0.000 |
-15.288 |
|
| Traceless |
| | x | y | z |
| x |
-2.713 |
0.000 |
0.000 |
| y |
0.000 |
-2.712 |
0.000 |
| z |
0.000 |
0.000 |
5.425 |
|
| Polar |
| 3z2-r2 | 10.851 |
| x2-y2 | -0.001 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
16.623 |
| (<r2>)1/2 |
4.077 |