Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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 |
927 |
887 |
224.85 |
|
|
|
2 |
A1 |
759 |
726 |
18.12 |
|
|
|
3 |
A1 |
596 |
570 |
9.82 |
|
|
|
4 |
A1 |
537 |
514 |
70.56 |
|
|
|
5 |
A1 |
389 |
372 |
4.27 |
|
|
|
6 |
A1 |
295 |
282 |
0.01 |
|
|
|
7 |
A2 |
470 |
450 |
0.00 |
|
|
|
8 |
A2 |
314 |
300 |
0.00 |
|
|
|
9 |
B1 |
1038 |
994 |
294.46 |
|
|
|
10 |
B1 |
534 |
511 |
29.30 |
|
|
|
11 |
B1 |
456 |
437 |
1.92 |
|
|
|
12 |
B2 |
952 |
911 |
90.76 |
|
|
|
13 |
B2 |
508 |
486 |
14.74 |
|
|
|
14 |
B2 |
215 |
206 |
0.04 |
|
|
|
15 |
B2 |
162 |
155 |
2.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4075.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3900.3 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.
Geometric Data calculated at PBE1PBE/6-31G(2df,p)
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