Vibrational Frequencies calculated at MP3/6-31+G**
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 |
3381 |
3146 |
0.00 |
|
|
|
2 |
Ag |
1687 |
1570 |
0.00 |
|
|
|
3 |
Ag |
1655 |
1540 |
0.00 |
|
|
|
4 |
Au |
1375 |
1279 |
103.86 |
|
|
|
5 |
Bu |
3410 |
3173 |
39.08 |
|
|
|
6 |
Bu |
1378 |
1282 |
94.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6443.1 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5995.3 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.