Vibrational Frequencies calculated at M06-2X/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 |
2045 |
1937 |
0.00 |
|
|
|
2 |
Ag |
1479 |
1400 |
0.00 |
|
|
|
3 |
Ag |
709 |
671 |
0.00 |
|
|
|
4 |
Ag |
226 |
214 |
0.00 |
|
|
|
5 |
Au |
415 |
393 |
0.00 |
|
|
|
6 |
B1g |
2047 |
1938 |
0.00 |
|
|
|
7 |
B1g |
463 |
438 |
0.00 |
|
|
|
8 |
B1u |
1235 |
1170 |
243.67 |
|
|
|
9 |
B1u |
622 |
589 |
160.70 |
|
|
|
10 |
B2g |
1264 |
1197 |
0.00 |
|
|
|
11 |
B2g |
367 |
348 |
0.00 |
|
|
|
12 |
B2u |
2053 |
1944 |
368.35 |
|
|
|
13 |
B2u |
794 |
752 |
157.05 |
|
|
|
14 |
B2u |
165 |
157 |
7.45 |
|
|
|
15 |
B3g |
782 |
741 |
0.00 |
|
|
|
16 |
B3u |
2039 |
1931 |
147.72 |
|
|
|
17 |
B3u |
1309 |
1240 |
1032.41 |
|
|
|
18 |
B3u |
651 |
617 |
585.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9332.0 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 8837.4 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.059 |
|
|
|
2 |
Ga |
0.059 |
|
|
|
3 |
H |
-0.037 |
|
|
|
4 |
H |
-0.037 |
|
|
|
5 |
H |
-0.011 |
|
|
|
6 |
H |
-0.011 |
|
|
|
7 |
H |
-0.011 |
|
|
|
8 |
H |
-0.011 |
|
|
|
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 |
-40.270 |
0.000 |
0.000 |
y |
0.000 |
-43.073 |
0.000 |
z |
0.000 |
0.000 |
-37.044 |
|
Traceless |
| x | y | z |
x |
-0.212 |
0.000 |
0.000 |
y |
0.000 |
-4.416 |
0.000 |
z |
0.000 |
0.000 |
4.628 |
|
Polar |
3z2-r2 | 9.255 |
x2-y2 | 2.803 |
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 |
10.674 |
0.000 |
0.000 |
y |
0.000 |
8.157 |
0.000 |
z |
0.000 |
0.000 |
6.616 |
<r2> (average value of r
2) Å
2
<r2> |
156.507 |
(<r2>)1/2 |
12.510 |