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 |
1155 |
1079 |
306.84 |
0.98 |
0.65 |
0.79 |
2 |
A1 |
675 |
631 |
13.75 |
4.70 |
0.00 |
0.00 |
3 |
A1 |
466 |
435 |
0.00 |
6.60 |
0.24 |
0.39 |
4 |
A1 |
276 |
257 |
0.01 |
3.20 |
0.67 |
0.80 |
5 |
A2 |
330 |
308 |
0.00 |
1.69 |
0.75 |
0.86 |
6 |
B1 |
957 |
894 |
420.39 |
1.72 |
0.75 |
0.86 |
7 |
B1 |
447 |
418 |
0.19 |
3.39 |
0.75 |
0.86 |
8 |
B2 |
1225 |
1144 |
219.19 |
0.32 |
0.75 |
0.86 |
9 |
B2 |
445 |
415 |
1.08 |
2.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2986.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2791.0 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.