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' |
3536 |
3304 |
2.63 |
94.14 |
0.10 |
0.18 |
2 |
A' |
1655 |
1546 |
23.51 |
11.40 |
0.52 |
0.69 |
3 |
A' |
1122 |
1049 |
75.78 |
4.42 |
0.65 |
0.78 |
4 |
A' |
733 |
685 |
3.41 |
19.98 |
0.23 |
0.37 |
5 |
A" |
3652 |
3412 |
7.43 |
52.90 |
0.75 |
0.86 |
6 |
A" |
1237 |
1156 |
0.00 |
6.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5966.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5575.5 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.