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' |
3248 |
3035 |
1.98 |
72.00 |
0.26 |
0.41 |
2 |
A' |
1353 |
1264 |
22.21 |
4.88 |
0.74 |
0.85 |
3 |
A' |
1136 |
1061 |
160.12 |
1.78 |
0.72 |
0.84 |
4 |
A' |
634 |
593 |
23.63 |
9.37 |
0.10 |
0.18 |
5 |
A' |
359 |
335 |
0.47 |
4.25 |
0.19 |
0.32 |
6 |
A' |
181 |
169 |
0.01 |
3.27 |
0.47 |
0.64 |
7 |
A" |
1234 |
1153 |
92.78 |
3.11 |
0.75 |
0.86 |
8 |
A" |
723 |
675 |
177.81 |
4.52 |
0.75 |
0.86 |
9 |
A" |
300 |
280 |
0.01 |
2.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4583.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4282.7 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.