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 |
3212 |
3001 |
9.97 |
87.03 |
0.10 |
0.18 |
2 |
A1 |
1528 |
1428 |
0.24 |
13.01 |
0.74 |
0.85 |
3 |
A1 |
754 |
705 |
13.32 |
11.46 |
0.11 |
0.20 |
4 |
A1 |
301 |
281 |
0.66 |
6.11 |
0.56 |
0.72 |
5 |
A2 |
1244 |
1162 |
0.00 |
12.98 |
0.75 |
0.86 |
6 |
B1 |
3297 |
3081 |
0.61 |
56.54 |
0.75 |
0.86 |
7 |
B1 |
945 |
883 |
1.50 |
3.39 |
0.75 |
0.86 |
8 |
B2 |
1371 |
1282 |
54.65 |
5.06 |
0.75 |
0.86 |
9 |
B2 |
819 |
765 |
120.05 |
5.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6735.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6293.9 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.