Vibrational Frequencies calculated at CID/3-21G*
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 |
3329 |
3098 |
0.00 |
|
|
|
2 |
Ag |
2369 |
2205 |
0.00 |
|
|
|
3 |
Ag |
1226 |
1141 |
0.00 |
|
|
|
4 |
Ag |
954 |
887 |
0.00 |
|
|
|
5 |
Ag |
339 |
316 |
0.00 |
|
|
|
6 |
Au |
1029 |
957 |
160.45 |
|
|
|
7 |
Au |
290 |
270 |
0.01 |
|
|
|
8 |
Bg |
801 |
745 |
0.00 |
|
|
|
9 |
Bu |
3330 |
3099 |
7.04 |
|
|
|
10 |
Bu |
1786 |
1662 |
99.82 |
|
|
|
11 |
Bu |
1220 |
1135 |
489.17 |
|
|
|
12 |
Bu |
310 |
289 |
41.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8492.1 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7901.9 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.