Vibrational Frequencies calculated at B3PW91/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 |
2218 |
1963 |
0.00 |
|
|
|
2 |
Ag |
1510 |
1336 |
0.00 |
|
|
|
3 |
Ag |
905 |
801 |
0.00 |
|
|
|
4 |
Ag |
443 |
392 |
0.00 |
|
|
|
5 |
Au |
667 |
590 |
0.00 |
|
|
|
6 |
B1g |
1994 |
1765 |
0.00 |
|
|
|
7 |
B1g |
529 |
468 |
0.00 |
|
|
|
8 |
B1u |
1321 |
1169 |
14.36 |
|
|
|
9 |
B1u |
793 |
702 |
39.86 |
|
|
|
10 |
B2g |
930 |
823 |
0.00 |
|
|
|
11 |
B2g |
394i |
348i |
0.00 |
|
|
|
12 |
B2u |
1961 |
1735 |
68.11 |
|
|
|
13 |
B2u |
548 |
485 |
0.21 |
|
|
|
14 |
B2u |
151i |
134i |
10.80 |
|
|
|
15 |
B3g |
719 |
636 |
0.00 |
|
|
|
16 |
B3u |
2157 |
1909 |
157.10 |
|
|
|
17 |
B3u |
931 |
824 |
0.71 |
|
|
|
18 |
B3u |
825i |
730i |
110.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8127.8 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 7193.1 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.101 |
|
|
|
2 |
Ga |
0.101 |
|
|
|
3 |
H |
-0.007 |
|
|
|
4 |
H |
-0.007 |
|
|
|
5 |
H |
-0.047 |
|
|
|
6 |
H |
-0.047 |
|
|
|
7 |
H |
-0.047 |
|
|
|
8 |
H |
-0.047 |
|
|
|
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 |
-42.216 |
0.000 |
0.000 |
y |
0.000 |
-40.653 |
0.000 |
z |
0.000 |
0.000 |
-34.926 |
|
Traceless |
| x | y | z |
x |
-4.426 |
0.000 |
0.000 |
y |
0.000 |
-2.082 |
0.000 |
z |
0.000 |
0.000 |
6.508 |
|
Polar |
3z2-r2 | 13.016 |
x2-y2 | -1.563 |
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 |
5.087 |
0.000 |
0.000 |
y |
0.000 |
2.326 |
0.000 |
z |
0.000 |
0.000 |
3.149 |
<r2> (average value of r
2) Å
2
<r2> |
108.578 |
(<r2>)1/2 |
10.420 |