Vibrational Frequencies calculated at MP2=FULL/6-311G**
| 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 |
3248 |
3081 |
14.08 |
91.11 |
0.27 |
0.42 |
| 2 |
A |
1363 |
1293 |
64.86 |
4.58 |
0.74 |
0.85 |
| 3 |
A |
1204 |
1142 |
203.99 |
2.53 |
0.54 |
0.70 |
| 4 |
A |
899 |
853 |
51.32 |
3.76 |
0.63 |
0.77 |
| 5 |
A |
803 |
761 |
42.37 |
8.41 |
0.19 |
0.33 |
| 6 |
A |
420 |
399 |
1.62 |
3.46 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3968.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3764.1 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.