Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
1961 |
1842 |
439.95 |
12.98 |
0.22 |
0.36 |
2 |
A1 |
952 |
894 |
69.30 |
8.53 |
0.07 |
0.14 |
3 |
A1 |
567 |
532 |
7.32 |
1.43 |
0.75 |
0.86 |
4 |
B1 |
763 |
717 |
38.32 |
0.77 |
0.75 |
0.86 |
5 |
B2 |
1230 |
1155 |
458.83 |
0.94 |
0.75 |
0.86 |
6 |
B2 |
603 |
566 |
7.50 |
2.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3037.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2853.0 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.