Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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 |
2039 |
1958 |
0.00 |
|
|
|
2 |
Ag |
1538 |
1477 |
0.00 |
|
|
|
3 |
Ag |
736 |
706 |
0.00 |
|
|
|
4 |
Ag |
235 |
225 |
0.00 |
|
|
|
5 |
Au |
464 |
445 |
0.00 |
|
|
|
6 |
B1g |
2048 |
1967 |
0.00 |
|
|
|
7 |
B1g |
484 |
465 |
0.00 |
|
|
|
8 |
B1u |
1287 |
1236 |
210.09 |
|
|
|
9 |
B1u |
653 |
627 |
122.44 |
|
|
|
10 |
B2g |
1340 |
1287 |
0.00 |
|
|
|
11 |
B2g |
418 |
402 |
0.00 |
|
|
|
12 |
B2u |
2055 |
1974 |
340.49 |
|
|
|
13 |
B2u |
768 |
737 |
119.85 |
|
|
|
14 |
B2u |
219 |
210 |
5.63 |
|
|
|
15 |
B3g |
762 |
732 |
0.00 |
|
|
|
16 |
B3u |
2034 |
1954 |
125.65 |
|
|
|
17 |
B3u |
1356 |
1302 |
948.18 |
|
|
|
18 |
B3u |
676 |
649 |
512.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9554.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9176.1 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.315 |
|
|
|
2 |
Ga |
0.315 |
|
|
|
3 |
H |
-0.106 |
|
|
|
4 |
H |
-0.106 |
|
|
|
5 |
H |
-0.105 |
|
|
|
6 |
H |
-0.105 |
|
|
|
7 |
H |
-0.105 |
|
|
|
8 |
H |
-0.105 |
|
|
|
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 |
-38.824 |
0.000 |
0.000 |
y |
0.000 |
-41.407 |
0.000 |
z |
0.000 |
0.000 |
-35.956 |
|
Traceless |
| x | y | z |
x |
-0.143 |
0.000 |
0.000 |
y |
0.000 |
-4.017 |
0.000 |
z |
0.000 |
0.000 |
4.160 |
|
Polar |
3z2-r2 | 8.319 |
x2-y2 | 2.582 |
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 |
11.513 |
0.000 |
0.000 |
y |
0.000 |
8.959 |
0.000 |
z |
0.000 |
0.000 |
6.774 |
<r2> (average value of r
2) Å
2
<r2> |
153.871 |
(<r2>)1/2 |
12.404 |