Vibrational Frequencies calculated at mPW1PW91/6-31G
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 |
2056 |
1947 |
0.00 |
|
|
|
2 |
Ag |
1535 |
1453 |
0.00 |
|
|
|
3 |
Ag |
731 |
692 |
0.00 |
|
|
|
4 |
Ag |
236 |
223 |
0.00 |
|
|
|
5 |
Au |
453 |
429 |
0.00 |
|
|
|
6 |
B1g |
2058 |
1948 |
0.00 |
|
|
|
7 |
B1g |
460 |
436 |
0.00 |
|
|
|
8 |
B1u |
1307 |
1237 |
292.75 |
|
|
|
9 |
B1u |
635 |
601 |
133.20 |
|
|
|
10 |
B2g |
1351 |
1278 |
0.00 |
|
|
|
11 |
B2g |
405 |
383 |
0.00 |
|
|
|
12 |
B2u |
2066 |
1956 |
427.17 |
|
|
|
13 |
B2u |
772 |
730 |
183.35 |
|
|
|
14 |
B2u |
194 |
184 |
4.66 |
|
|
|
15 |
B3g |
737 |
698 |
0.00 |
|
|
|
16 |
B3u |
2048 |
1939 |
144.86 |
|
|
|
17 |
B3u |
1370 |
1297 |
1047.77 |
|
|
|
18 |
B3u |
678 |
642 |
517.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9546.1 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 9036.3 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.444 |
|
|
|
2 |
Ga |
0.444 |
|
|
|
3 |
H |
-0.227 |
|
|
|
4 |
H |
-0.227 |
|
|
|
5 |
H |
-0.108 |
|
|
|
6 |
H |
-0.108 |
|
|
|
7 |
H |
-0.108 |
|
|
|
8 |
H |
-0.108 |
|
|
|
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 |
-38.960 |
0.000 |
0.000 |
y |
0.000 |
-42.041 |
0.000 |
z |
0.000 |
0.000 |
-36.543 |
|
Traceless |
| x | y | z |
x |
0.332 |
0.000 |
0.000 |
y |
0.000 |
-4.289 |
0.000 |
z |
0.000 |
0.000 |
3.958 |
|
Polar |
3z2-r2 | 7.915 |
x2-y2 | 3.081 |
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 |
10.254 |
0.000 |
0.000 |
y |
0.000 |
7.273 |
0.000 |
z |
0.000 |
0.000 |
5.305 |
<r2> (average value of r
2) Å
2
<r2> |
150.934 |
(<r2>)1/2 |
12.286 |