Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
3212 |
3050 |
1.28 |
69.88 |
0.22 |
0.35 |
2 |
A |
1357 |
1288 |
12.39 |
3.53 |
0.67 |
0.80 |
3 |
A |
1252 |
1189 |
65.79 |
2.23 |
0.51 |
0.68 |
4 |
A |
1123 |
1066 |
178.94 |
1.25 |
0.74 |
0.85 |
5 |
A |
815 |
774 |
189.05 |
3.67 |
0.69 |
0.82 |
6 |
A |
687 |
652 |
44.32 |
9.55 |
0.12 |
0.21 |
7 |
A |
436 |
414 |
0.83 |
3.92 |
0.24 |
0.38 |
8 |
A |
325 |
308 |
0.09 |
2.64 |
0.52 |
0.68 |
9 |
A |
231 |
220 |
0.02 |
3.49 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 4718.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4480.1 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.