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 |
3335 |
3107 |
0.00 |
|
|
|
| 2 |
Ag |
1843 |
1717 |
0.00 |
|
|
|
| 3 |
Ag |
1379 |
1284 |
0.00 |
|
|
|
| 4 |
Ag |
1178 |
1098 |
0.00 |
|
|
|
| 5 |
Ag |
559 |
521 |
0.00 |
|
|
|
| 6 |
Au |
1016 |
946 |
71.24 |
|
|
|
| 7 |
Au |
348 |
324 |
12.00 |
|
|
|
| 8 |
Bg |
913 |
850 |
0.00 |
|
|
|
| 9 |
Bu |
3329 |
3101 |
5.87 |
|
|
|
| 10 |
Bu |
1377 |
1283 |
12.01 |
|
|
|
| 11 |
Bu |
1219 |
1135 |
155.08 |
|
|
|
| 12 |
Bu |
315 |
294 |
16.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8404.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7830.0 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.