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 |
A1 |
3125 |
3009 |
97.92 |
|
|
|
2 |
A1 |
1371 |
1320 |
0.02 |
|
|
|
3 |
A1 |
1275 |
1228 |
3.33 |
|
|
|
4 |
A2 |
1239 |
1193 |
0.00 |
|
|
|
5 |
B2 |
3055 |
2942 |
77.57 |
|
|
|
6 |
B2 |
1495 |
1440 |
34.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5779.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5566.4 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.