Vibrational Frequencies calculated at MP2/3-21G*
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 |
3126 |
2974 |
0.00 |
|
|
|
2 |
Ag |
1629 |
1549 |
0.00 |
|
|
|
3 |
Ag |
1144 |
1089 |
0.00 |
|
|
|
4 |
Au |
1313 |
1249 |
107.52 |
|
|
|
5 |
Bu |
3167 |
3013 |
49.46 |
|
|
|
6 |
Bu |
1329 |
1264 |
94.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5853.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5568.6 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.