Vibrational Frequencies calculated at HF/CEP-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 |
A' |
4393 |
3960 |
0.00 |
141.09 |
0.10 |
0.19 |
2 |
A' |
749 |
675 |
0.00 |
4.68 |
0.07 |
0.12 |
3 |
A' |
119 |
107 |
0.00 |
0.63 |
0.04 |
0.07 |
4 |
A" |
539 |
486 |
1230.96 |
0.00 |
0.00 |
0.00 |
5 |
A" |
312 |
282 |
21.71 |
0.00 |
0.00 |
0.00 |
6 |
E' |
4388 |
3956 |
302.05 |
45.80 |
0.75 |
0.86 |
6 |
E' |
4388 |
3956 |
302.05 |
45.80 |
0.75 |
0.86 |
7 |
E' |
1018 |
918 |
294.64 |
0.32 |
0.75 |
0.86 |
7 |
E' |
1018 |
918 |
294.64 |
0.32 |
0.75 |
0.86 |
8 |
E' |
385 |
347 |
517.85 |
0.02 |
0.75 |
0.86 |
8 |
E' |
385 |
347 |
517.85 |
0.02 |
0.75 |
0.86 |
9 |
E' |
277 |
250 |
16.65 |
2.24 |
0.75 |
0.86 |
9 |
E' |
277 |
250 |
16.65 |
2.24 |
0.75 |
0.86 |
10 |
E" |
449 |
405 |
0.00 |
0.35 |
0.75 |
0.86 |
10 |
E" |
449 |
405 |
0.00 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9574.3 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 8630.3 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.860 |
|
|
|
2 |
O |
-1.063 |
|
|
|
3 |
O |
-1.063 |
|
|
|
4 |
O |
-1.063 |
|
|
|
5 |
H |
0.443 |
|
|
|
6 |
H |
0.443 |
|
|
|
7 |
H |
0.443 |
|
|
|
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 |
-22.744 |
0.000 |
0.000 |
y |
0.000 |
-22.744 |
0.000 |
z |
0.000 |
0.000 |
-25.507 |
|
Traceless |
| x | y | z |
x |
1.381 |
0.000 |
0.000 |
y |
0.000 |
1.381 |
0.000 |
z |
0.000 |
0.000 |
-2.763 |
|
Polar |
3z2-r2 | -5.525 |
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 |
3.044 |
0.000 |
0.000 |
y |
0.000 |
3.044 |
0.000 |
z |
0.000 |
0.000 |
1.813 |
<r2> (average value of r
2) Å
2
<r2> |
85.028 |
(<r2>)1/2 |
9.221 |