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 |
A1 |
3026 |
2834 |
52.57 |
148.86 |
0.15 |
0.27 |
2 |
A1 |
1792 |
1678 |
57.53 |
0.40 |
0.32 |
0.49 |
3 |
A1 |
1587 |
1486 |
4.98 |
16.32 |
0.55 |
0.71 |
4 |
B1 |
1218 |
1141 |
1.88 |
2.38 |
0.75 |
0.86 |
5 |
B2 |
3104 |
2907 |
140.69 |
71.90 |
0.75 |
0.86 |
6 |
B2 |
1296 |
1214 |
11.60 |
6.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6011.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5629.5 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.