Vibrational Frequencies calculated at PBEPBEultrafine/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 |
2012 |
1989 |
0.00 |
|
|
|
2 |
Ag |
1578 |
1560 |
0.00 |
|
|
|
3 |
Ag |
703 |
695 |
0.00 |
|
|
|
4 |
Ag |
229 |
227 |
0.00 |
|
|
|
5 |
Au |
466 |
460 |
0.00 |
|
|
|
6 |
B1g |
2026 |
2003 |
0.00 |
|
|
|
7 |
B1g |
493 |
488 |
0.00 |
|
|
|
8 |
B1u |
1390 |
1374 |
145.97 |
|
|
|
9 |
B1u |
634 |
627 |
98.29 |
|
|
|
10 |
B2g |
1419 |
1403 |
0.00 |
|
|
|
11 |
B2g |
444 |
439 |
0.00 |
|
|
|
12 |
B2u |
2033 |
2010 |
308.65 |
|
|
|
13 |
B2u |
743 |
735 |
90.41 |
|
|
|
14 |
B2u |
236 |
234 |
3.75 |
|
|
|
15 |
B3g |
762 |
754 |
0.00 |
|
|
|
16 |
B3u |
2009 |
1986 |
133.08 |
|
|
|
17 |
B3u |
1407 |
1391 |
826.77 |
|
|
|
18 |
B3u |
645 |
637 |
387.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9614.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9505.2 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.008 |
|
|
|
2 |
Ga |
-0.008 |
|
|
|
3 |
H |
0.015 |
|
|
|
4 |
H |
0.015 |
|
|
|
5 |
H |
-0.004 |
|
|
|
6 |
H |
-0.004 |
|
|
|
7 |
H |
-0.004 |
|
|
|
8 |
H |
-0.004 |
|
|
|
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 |
-39.410 |
0.000 |
0.000 |
y |
0.000 |
-41.310 |
0.000 |
z |
0.000 |
0.000 |
-36.505 |
|
Traceless |
| x | y | z |
x |
-0.503 |
0.000 |
0.000 |
y |
0.000 |
-3.352 |
0.000 |
z |
0.000 |
0.000 |
3.855 |
|
Polar |
3z2-r2 | 7.709 |
x2-y2 | 1.899 |
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 |
11.749 |
0.000 |
0.000 |
y |
0.000 |
8.876 |
0.000 |
z |
0.000 |
0.000 |
6.934 |
<r2> (average value of r
2) Å
2
<r2> |
151.035 |
(<r2>)1/2 |
12.290 |