Vibrational Frequencies calculated at BLYP/STO-3G
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 |
2222 |
2056 |
0.00 |
|
|
|
2 |
Ag |
1431 |
1324 |
0.00 |
|
|
|
3 |
Ag |
922 |
853 |
0.00 |
|
|
|
4 |
Ag |
475 |
439 |
0.00 |
|
|
|
5 |
Au |
635 |
587 |
0.00 |
|
|
|
6 |
B1g |
2022 |
1870 |
0.00 |
|
|
|
7 |
B1g |
581 |
537 |
0.00 |
|
|
|
8 |
B1u |
1272 |
1177 |
14.86 |
|
|
|
9 |
B1u |
762 |
705 |
29.10 |
|
|
|
10 |
B2g |
842 |
779 |
0.00 |
|
|
|
11 |
B2g |
752i |
696i |
0.00 |
|
|
|
12 |
B2u |
1992 |
1843 |
58.46 |
|
|
|
13 |
B2u |
534 |
494 |
0.57 |
|
|
|
14 |
B2u |
114i |
106i |
13.77 |
|
|
|
15 |
B3g |
563 |
521 |
0.00 |
|
|
|
16 |
B3u |
2172 |
2010 |
158.67 |
|
|
|
17 |
B3u |
956 |
884 |
1.08 |
|
|
|
18 |
B3u |
935i |
865i |
73.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7789.4 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7206.7 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.118 |
|
|
|
2 |
Ga |
0.118 |
|
|
|
3 |
H |
-0.006 |
|
|
|
4 |
H |
-0.006 |
|
|
|
5 |
H |
-0.056 |
|
|
|
6 |
H |
-0.056 |
|
|
|
7 |
H |
-0.056 |
|
|
|
8 |
H |
-0.056 |
|
|
|
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 |
-42.758 |
0.000 |
0.000 |
y |
0.000 |
-41.203 |
0.000 |
z |
0.000 |
0.000 |
-35.369 |
|
Traceless |
| x | y | z |
x |
-4.472 |
0.000 |
0.000 |
y |
0.000 |
-2.139 |
0.000 |
z |
0.000 |
0.000 |
6.612 |
|
Polar |
3z2-r2 | 13.223 |
x2-y2 | -1.555 |
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 |
5.180 |
0.000 |
0.000 |
y |
0.000 |
2.344 |
0.000 |
z |
0.000 |
0.000 |
3.297 |
<r2> (average value of r
2) Å
2
<r2> |
108.430 |
(<r2>)1/2 |
10.413 |