Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
3172 |
2989 |
13.81 |
122.06 |
0.12 |
0.21 |
2 |
A1 |
1520 |
1432 |
7.01 |
16.62 |
0.43 |
0.60 |
3 |
A1 |
916 |
863 |
0.01 |
13.91 |
0.25 |
0.41 |
4 |
B1 |
971 |
915 |
61.12 |
0.42 |
0.75 |
0.86 |
5 |
B2 |
3279 |
3089 |
2.32 |
89.85 |
0.75 |
0.86 |
6 |
B2 |
953 |
898 |
7.39 |
4.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5404.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5092.5 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.