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 |
3028 |
2830 |
52.54 |
148.30 |
0.15 |
0.27 |
| 2 |
A1 |
1796 |
1678 |
57.69 |
0.41 |
0.32 |
0.49 |
| 3 |
A1 |
1589 |
1485 |
4.95 |
16.26 |
0.55 |
0.71 |
| 4 |
B1 |
1220 |
1140 |
1.89 |
2.37 |
0.75 |
0.86 |
| 5 |
B2 |
3106 |
2903 |
140.06 |
71.66 |
0.75 |
0.86 |
| 6 |
B2 |
1298 |
1213 |
11.53 |
6.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6018.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5623.9 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.