Vibrational Frequencies calculated at B1B95/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3732 |
3571 |
0.00 |
|
|
|
2 |
A' |
759 |
726 |
0.00 |
|
|
|
3 |
A' |
565 |
541 |
0.00 |
|
|
|
4 |
A" |
319 |
305 |
492.17 |
|
|
|
5 |
A" |
257 |
246 |
84.00 |
|
|
|
6 |
E' |
3733 |
3571 |
53.88 |
|
|
|
6 |
E' |
3733 |
3571 |
53.81 |
|
|
|
7 |
E' |
1034 |
989 |
110.15 |
|
|
|
7 |
E' |
1034 |
989 |
110.09 |
|
|
|
8 |
E' |
575 |
550 |
297.06 |
|
|
|
8 |
E' |
575 |
550 |
297.25 |
|
|
|
9 |
E' |
240 |
229 |
36.36 |
|
|
|
9 |
E' |
240 |
229 |
36.38 |
|
|
|
10 |
E" |
321 |
307 |
0.02 |
|
|
|
10 |
E" |
321 |
307 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8719.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8341.8 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.847 |
|
|
|
2 |
O |
-0.662 |
|
|
|
3 |
O |
-0.662 |
|
|
|
4 |
O |
-0.662 |
|
|
|
5 |
H |
0.379 |
|
|
|
6 |
H |
0.379 |
|
|
|
7 |
H |
0.379 |
|
|
|
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 |
-25.195 |
0.000 |
0.000 |
y |
0.000 |
-25.195 |
0.000 |
z |
0.000 |
0.000 |
-26.552 |
|
Traceless |
| x | y | z |
x |
0.678 |
0.000 |
0.000 |
y |
0.000 |
0.678 |
0.000 |
z |
0.000 |
0.000 |
-1.357 |
|
Polar |
3z2-r2 | -2.714 |
x2-y2 | 0.000 |
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 |
4.094 |
-0.004 |
0.000 |
y |
-0.004 |
4.093 |
0.000 |
z |
0.000 |
0.000 |
2.488 |
<r2> (average value of r
2) Å
2
<r2> |
101.390 |
(<r2>)1/2 |
10.069 |