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 |
A' |
3761 |
3514 |
75.46 |
57.97 |
0.10 |
0.19 |
2 |
A' |
1633 |
1526 |
99.70 |
5.45 |
0.59 |
0.74 |
3 |
A' |
933 |
872 |
72.28 |
7.02 |
0.46 |
0.63 |
4 |
A' |
752 |
703 |
141.60 |
8.33 |
0.24 |
0.39 |
5 |
A" |
3894 |
3638 |
174.34 |
27.76 |
0.75 |
0.86 |
6 |
A" |
903 |
843 |
0.56 |
6.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5937.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5548.3 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.