Vibrational Frequencies calculated at MP2/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3190 |
3031 |
26.11 |
172.13 |
0.15 |
0.25 |
2 |
A1 |
1827 |
1736 |
334.07 |
2.25 |
0.00 |
0.00 |
3 |
A1 |
1395 |
1325 |
1.47 |
11.61 |
0.60 |
0.75 |
4 |
A1 |
871 |
827 |
4.39 |
29.48 |
0.28 |
0.44 |
5 |
B1 |
674 |
641 |
93.59 |
1.09 |
0.75 |
0.86 |
6 |
B1 |
401 |
381 |
3.58 |
0.25 |
0.75 |
0.86 |
7 |
B2 |
3288 |
3124 |
3.14 |
101.60 |
0.75 |
0.86 |
8 |
B2 |
940 |
893 |
0.09 |
0.56 |
0.75 |
0.86 |
9 |
B2 |
357 |
339 |
3.38 |
0.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6471.0 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6148.7 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.