Vibrational Frequencies calculated at CISD/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 |
3331 |
3113 |
0.00 |
|
|
|
| 2 |
Ag |
1836 |
1716 |
0.00 |
|
|
|
| 3 |
Ag |
1377 |
1286 |
0.00 |
|
|
|
| 4 |
Ag |
1174 |
1097 |
0.00 |
|
|
|
| 5 |
Ag |
558 |
521 |
0.00 |
|
|
|
| 6 |
Au |
1014 |
948 |
71.33 |
|
|
|
| 7 |
Au |
347 |
324 |
11.77 |
|
|
|
| 8 |
Bg |
909 |
849 |
0.00 |
|
|
|
| 9 |
Bu |
3325 |
3107 |
5.97 |
|
|
|
| 10 |
Bu |
1374 |
1284 |
11.26 |
|
|
|
| 11 |
Bu |
1213 |
1134 |
156.89 |
|
|
|
| 12 |
Bu |
314 |
293 |
16.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8385.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7835.8 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.