Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
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 |
2026 |
1947 |
0.00 |
|
|
|
2 |
Ag |
1517 |
1458 |
0.00 |
|
|
|
3 |
Ag |
727 |
699 |
0.00 |
|
|
|
4 |
Ag |
232 |
223 |
0.00 |
|
|
|
5 |
Au |
449 |
431 |
0.00 |
|
|
|
6 |
B1g |
2035 |
1956 |
0.00 |
|
|
|
7 |
B1g |
469 |
450 |
0.00 |
|
|
|
8 |
B1u |
1272 |
1223 |
205.23 |
|
|
|
9 |
B1u |
643 |
618 |
122.74 |
|
|
|
10 |
B2g |
1329 |
1278 |
0.00 |
|
|
|
11 |
B2g |
405 |
389 |
0.00 |
|
|
|
12 |
B2u |
2042 |
1962 |
340.89 |
|
|
|
13 |
B2u |
750 |
721 |
116.20 |
|
|
|
14 |
B2u |
202 |
194 |
5.72 |
|
|
|
15 |
B3g |
744 |
715 |
0.00 |
|
|
|
16 |
B3u |
2021 |
1943 |
123.90 |
|
|
|
17 |
B3u |
1345 |
1292 |
951.78 |
|
|
|
18 |
B3u |
668 |
642 |
504.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9438.4 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9070.3 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.093 |
|
|
|
2 |
Ga |
0.093 |
|
|
|
3 |
H |
-0.037 |
|
|
|
4 |
H |
-0.037 |
|
|
|
5 |
H |
-0.028 |
|
|
|
6 |
H |
-0.028 |
|
|
|
7 |
H |
-0.028 |
|
|
|
8 |
H |
-0.028 |
|
|
|
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 |
-38.926 |
0.000 |
0.000 |
y |
0.000 |
-41.374 |
0.000 |
z |
0.000 |
0.000 |
-35.901 |
|
Traceless |
| x | y | z |
x |
-0.289 |
0.000 |
0.000 |
y |
0.000 |
-3.960 |
0.000 |
z |
0.000 |
0.000 |
4.248 |
|
Polar |
3z2-r2 | 8.497 |
x2-y2 | 2.448 |
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 |
11.762 |
0.000 |
0.000 |
y |
0.000 |
9.126 |
0.000 |
z |
0.000 |
0.000 |
7.328 |
<r2> (average value of r
2) Å
2
<r2> |
154.310 |
(<r2>)1/2 |
12.422 |