Vibrational Frequencies calculated at MP2/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3280 |
3072 |
16.91 |
90.35 |
0.26 |
0.41 |
2 |
A |
1369 |
1282 |
70.91 |
5.80 |
0.71 |
0.83 |
3 |
A |
1209 |
1132 |
172.37 |
3.07 |
0.48 |
0.65 |
4 |
A |
913 |
855 |
41.71 |
5.14 |
0.68 |
0.81 |
5 |
A |
815 |
763 |
49.11 |
8.77 |
0.17 |
0.29 |
6 |
A |
413 |
387 |
1.72 |
3.01 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3999.7 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3745.7 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.