Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
1839 |
1822 |
0.00 |
|
|
|
2 |
Ag |
1466 |
1453 |
0.00 |
|
|
|
3 |
Ag |
788 |
781 |
0.00 |
|
|
|
4 |
Ag |
205 |
203 |
0.00 |
|
|
|
5 |
Au |
428 |
424 |
0.00 |
|
|
|
6 |
B1g |
1843 |
1826 |
0.00 |
|
|
|
7 |
B1g |
466 |
462 |
0.00 |
|
|
|
8 |
B1u |
1219 |
1208 |
205.69 |
|
|
|
9 |
B1u |
607 |
602 |
99.12 |
|
|
|
10 |
B2g |
1306 |
1294 |
0.00 |
|
|
|
11 |
B2g |
377 |
374 |
0.00 |
|
|
|
12 |
B2u |
1849 |
1832 |
348.57 |
|
|
|
13 |
B2u |
757 |
750 |
143.17 |
|
|
|
14 |
B2u |
230 |
228 |
2.97 |
|
|
|
15 |
B3g |
644 |
638 |
0.00 |
|
|
|
16 |
B3u |
1830 |
1814 |
120.07 |
|
|
|
17 |
B3u |
1311 |
1299 |
824.88 |
|
|
|
18 |
B3u |
738 |
732 |
503.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8951.9 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8870.4 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.260 |
|
|
|
2 |
Ga |
0.260 |
|
|
|
3 |
H |
-0.162 |
|
|
|
4 |
H |
-0.162 |
|
|
|
5 |
H |
-0.049 |
|
|
|
6 |
H |
-0.049 |
|
|
|
7 |
H |
-0.049 |
|
|
|
8 |
H |
-0.049 |
|
|
|
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 |
-39.607 |
0.000 |
0.000 |
y |
0.000 |
-42.225 |
0.000 |
z |
0.000 |
0.000 |
-36.923 |
|
Traceless |
| x | y | z |
x |
-0.034 |
0.000 |
0.000 |
y |
0.000 |
-3.960 |
0.000 |
z |
0.000 |
0.000 |
3.993 |
|
Polar |
3z2-r2 | 7.987 |
x2-y2 | 2.617 |
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 |
11.310 |
0.000 |
0.000 |
y |
0.000 |
7.424 |
0.000 |
z |
0.000 |
0.000 |
5.667 |
<r2> (average value of r
2) Å
2
<r2> |
153.821 |
(<r2>)1/2 |
12.402 |