Vibrational Frequencies calculated at HSEh1PBE/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 |
Σg |
741 |
707 |
0.00 |
|
|
|
2 |
Σu |
1624 |
1550 |
302.81 |
|
|
|
3 |
Πu |
307 |
293 |
140.56 |
|
|
|
3 |
Πu |
307 |
293 |
140.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1489.8 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1421.7 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 HSEh1PBE/6-31G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
0.000 |
1.380 |
F3 |
0.000 |
0.000 |
-1.380 |
Atom - Atom Distances (Å)
|
Be1 |
F2 |
F3 |
Be1 | | 1.3796 | 1.3796 |
F2 | 1.3796 | | 2.7592 | F3 | 1.3796 | 2.7592 | |
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