Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
3242 |
3123 |
0.00 |
|
|
|
2 |
Ag |
1577 |
1518 |
0.00 |
|
|
|
3 |
Ag |
1284 |
1236 |
0.00 |
|
|
|
4 |
Au |
1297 |
1249 |
133.81 |
|
|
|
5 |
Bu |
3279 |
3158 |
46.16 |
|
|
|
6 |
Bu |
1276 |
1229 |
96.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5977.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5757.1 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.