Vibrational Frequencies calculated at SVWN/6-31+G**
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 |
287 |
283 |
0.00 |
|
|
|
2 |
E |
131 |
129 |
0.00 |
|
|
|
2 |
E |
131 |
129 |
0.00 |
|
|
|
3 |
T2 |
669 |
659 |
124.53 |
|
|
|
3 |
T2 |
669 |
659 |
124.53 |
|
|
|
3 |
T2 |
669 |
659 |
124.53 |
|
|
|
4 |
T2 |
186 |
183 |
0.07 |
|
|
|
4 |
T2 |
186 |
183 |
0.07 |
|
|
|
4 |
T2 |
186 |
183 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1556.6 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 1533.4 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.
Geometric Data calculated at SVWN/6-31+G**
Point Group is Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
Br2 |
1.106 |
1.106 |
1.106 |
Br3 |
-1.106 |
-1.106 |
1.106 |
Br4 |
-1.106 |
1.106 |
-1.106 |
Br5 |
1.106 |
-1.106 |
-1.106 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
Br4 |
Br5 |
C1 | | 1.9160 | 1.9160 | 1.9160 | 1.9160 |
Br2 | 1.9160 | | 3.1288 | 3.1288 | 3.1288 | Br3 | 1.9160 | 3.1288 | | 3.1288 | 3.1288 | Br4 | 1.9160 | 3.1288 | 3.1288 | | 3.1288 | Br5 | 1.9160 | 3.1288 | 3.1288 | 3.1288 | |
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