Vibrational Frequencies calculated at CCD/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 |
Ag |
3479 |
3296 |
0.00 |
|
|
|
2 |
Ag |
2247 |
2129 |
0.00 |
|
|
|
3 |
Ag |
1194 |
1131 |
0.00 |
|
|
|
4 |
Ag |
943 |
893 |
0.00 |
|
|
|
5 |
Ag |
285 |
270 |
0.00 |
|
|
|
6 |
Au |
981 |
929 |
126.77 |
|
|
|
7 |
Au |
255 |
241 |
0.52 |
|
|
|
8 |
Bg |
662 |
627 |
0.00 |
|
|
|
9 |
Bu |
3480 |
3297 |
12.24 |
|
|
|
10 |
Bu |
1772 |
1678 |
115.00 |
|
|
|
11 |
Bu |
1181 |
1118 |
341.32 |
|
|
|
12 |
Bu |
294 |
278 |
6.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8385.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7943.0 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.