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 |
3185 |
3026 |
18.55 |
184.79 |
0.12 |
0.22 |
| 2 |
A1 |
1790 |
1701 |
251.44 |
2.94 |
0.54 |
0.70 |
| 3 |
A1 |
1464 |
1391 |
1.50 |
20.37 |
0.55 |
0.71 |
| 4 |
A1 |
798 |
758 |
4.65 |
35.22 |
0.30 |
0.46 |
| 5 |
B1 |
817 |
777 |
109.97 |
0.20 |
0.75 |
0.86 |
| 6 |
B1 |
324 |
308 |
1.93 |
0.92 |
0.75 |
0.86 |
| 7 |
B2 |
3274 |
3110 |
0.38 |
116.24 |
0.75 |
0.86 |
| 8 |
B2 |
1015 |
965 |
0.00 |
1.47 |
0.75 |
0.86 |
| 9 |
B2 |
308 |
293 |
3.48 |
0.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6487.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6164.2 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.