Vibrational Frequencies calculated at LSDA/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
2057 |
2027 |
0.00 |
|
|
|
2 |
Ag |
1648 |
1623 |
0.00 |
|
|
|
3 |
Ag |
705 |
694 |
0.00 |
|
|
|
4 |
Ag |
240 |
236 |
0.00 |
|
|
|
5 |
Au |
487 |
480 |
0.00 |
|
|
|
6 |
B1g |
2074 |
2043 |
0.00 |
|
|
|
7 |
B1g |
504 |
496 |
0.00 |
|
|
|
8 |
B1u |
1480 |
1458 |
101.48 |
|
|
|
9 |
B1u |
641 |
632 |
79.62 |
|
|
|
10 |
B2g |
1500 |
1478 |
0.00 |
|
|
|
11 |
B2g |
468 |
461 |
0.00 |
|
|
|
12 |
B2u |
2081 |
2050 |
242.87 |
|
|
|
13 |
B2u |
731 |
720 |
68.84 |
|
|
|
14 |
B2u |
234 |
231 |
3.88 |
|
|
|
15 |
B3g |
769 |
757 |
0.00 |
|
|
|
16 |
B3u |
2055 |
2024 |
114.31 |
|
|
|
17 |
B3u |
1462 |
1440 |
706.61 |
|
|
|
18 |
B3u |
647 |
637 |
320.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9891.0 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9742.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.106 |
|
|
|
2 |
Ga |
-0.106 |
|
|
|
3 |
H |
0.062 |
|
|
|
4 |
H |
0.062 |
|
|
|
5 |
H |
0.022 |
|
|
|
6 |
H |
0.022 |
|
|
|
7 |
H |
0.022 |
|
|
|
8 |
H |
0.022 |
|
|
|
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 |
-39.241 |
0.000 |
0.000 |
y |
0.000 |
-40.653 |
0.000 |
z |
0.000 |
0.000 |
-36.311 |
|
Traceless |
| x | y | z |
x |
-0.759 |
0.000 |
0.000 |
y |
0.000 |
-2.877 |
0.000 |
z |
0.000 |
0.000 |
3.636 |
|
Polar |
3z2-r2 | 7.272 |
x2-y2 | 1.412 |
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 |
11.622 |
0.000 |
0.000 |
y |
0.000 |
8.871 |
0.000 |
z |
0.000 |
0.000 |
6.876 |
<r2> (average value of r
2) Å
2
<r2> |
144.681 |
(<r2>)1/2 |
12.028 |