Vibrational Frequencies calculated at HF/LANL2DZ
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 |
2039 |
1835 |
0.00 |
|
|
|
2 |
Ag |
1535 |
1382 |
0.00 |
|
|
|
3 |
Ag |
781 |
703 |
0.00 |
|
|
|
4 |
Ag |
235 |
211 |
0.00 |
|
|
|
5 |
Au |
470 |
423 |
0.00 |
|
|
|
6 |
B1g |
2031 |
1828 |
0.00 |
|
|
|
7 |
B1g |
488 |
439 |
0.00 |
|
|
|
8 |
B1u |
1178 |
1060 |
498.92 |
|
|
|
9 |
B1u |
693 |
624 |
244.54 |
|
|
|
10 |
B2g |
1299 |
1169 |
0.00 |
|
|
|
11 |
B2g |
365 |
329 |
0.00 |
|
|
|
12 |
B2u |
2035 |
1831 |
373.70 |
|
|
|
13 |
B2u |
934 |
840 |
359.36 |
|
|
|
14 |
B2u |
252 |
227 |
2.96 |
|
|
|
15 |
B3g |
850 |
765 |
0.00 |
|
|
|
16 |
B3u |
2033 |
1830 |
99.37 |
|
|
|
17 |
B3u |
1413 |
1272 |
1572.99 |
|
|
|
18 |
B3u |
716 |
644 |
910.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9673.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8705.1 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.617 |
|
|
|
2 |
Ga |
0.617 |
|
|
|
3 |
H |
-0.311 |
|
|
|
4 |
H |
-0.311 |
|
|
|
5 |
H |
-0.153 |
|
|
|
6 |
H |
-0.153 |
|
|
|
7 |
H |
-0.153 |
|
|
|
8 |
H |
-0.153 |
|
|
|
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 |
-27.261 |
0.000 |
0.000 |
y |
0.000 |
-32.734 |
0.000 |
z |
0.000 |
0.000 |
-26.282 |
|
Traceless |
| x | y | z |
x |
2.247 |
0.000 |
0.000 |
y |
0.000 |
-5.962 |
0.000 |
z |
0.000 |
0.000 |
3.715 |
|
Polar |
3z2-r2 | 7.430 |
x2-y2 | 5.472 |
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 |
9.024 |
0.000 |
0.000 |
y |
0.000 |
6.433 |
0.000 |
z |
0.000 |
0.000 |
4.373 |
<r2> (average value of r
2) Å
2
<r2> |
55.645 |
(<r2>)1/2 |
7.460 |