Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1938 |
1870 |
0.00 |
|
|
|
2 |
A2" |
709 |
684 |
334.65 |
|
|
|
3 |
E' |
1946 |
1878 |
255.34 |
|
|
|
3 |
E' |
1946 |
1878 |
255.32 |
|
|
|
4 |
E' |
785 |
757 |
210.87 |
|
|
|
4 |
E' |
785 |
757 |
210.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4054.0 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 3913.0 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.
Geometric Data calculated at TPSSh/aug-cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.000 |
H2 |
0.000 |
1.585 |
0.000 |
H3 |
1.372 |
-0.792 |
0.000 |
H4 |
-1.372 |
-0.792 |
0.000 |
Atom - Atom Distances (Å)
|
Al1 |
H2 |
H3 |
H4 |
Al1 | | 1.5847 | 1.5847 | 1.5847 |
H2 | 1.5847 | | 2.7447 | 2.7447 | H3 | 1.5847 | 2.7447 | | 2.7447 | H4 | 1.5847 | 2.7447 | 2.7447 | |
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