Vibrational Frequencies calculated at wB97X-D/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1297 |
1240 |
0.00 |
|
|
|
2 |
Ag |
1071 |
1024 |
0.00 |
|
|
|
3 |
Ag |
714 |
683 |
0.00 |
|
|
|
4 |
Ag |
444 |
425 |
0.00 |
|
|
|
5 |
Ag |
362 |
346 |
0.00 |
|
|
|
6 |
Ag |
255 |
244 |
0.00 |
|
|
|
7 |
Au |
1231 |
1178 |
440.70 |
|
|
|
8 |
Au |
381 |
365 |
0.63 |
|
|
|
9 |
Au |
225 |
215 |
2.11 |
|
|
|
10 |
Au |
59 |
57 |
0.15 |
|
|
|
11 |
Bg |
1222 |
1169 |
0.00 |
|
|
|
12 |
Bg |
548 |
524 |
0.00 |
|
|
|
13 |
Bg |
329 |
315 |
0.00 |
|
|
|
14 |
Bu |
1165 |
1114 |
418.96 |
|
|
|
15 |
Bu |
848 |
811 |
437.64 |
|
|
|
16 |
Bu |
617 |
590 |
13.89 |
|
|
|
17 |
Bu |
441 |
422 |
0.29 |
|
|
|
18 |
Bu |
169 |
162 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5688.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5441.4 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 wB97X-D/6-311G**
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