Vibrational Frequencies calculated at MP2/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' |
1108 |
1052 |
158.68 |
1.89 |
0.44 |
0.61 |
2 |
A' |
829 |
787 |
205.88 |
3.17 |
0.63 |
0.77 |
3 |
A' |
476 |
452 |
0.79 |
7.43 |
0.02 |
0.04 |
4 |
A' |
352 |
334 |
0.00 |
2.69 |
0.50 |
0.67 |
5 |
A' |
276 |
262 |
0.22 |
5.45 |
0.21 |
0.35 |
6 |
A' |
165 |
157 |
0.05 |
2.21 |
0.65 |
0.79 |
7 |
A" |
784 |
745 |
213.56 |
4.30 |
0.75 |
0.86 |
8 |
A" |
319 |
303 |
0.00 |
2.26 |
0.75 |
0.86 |
9 |
A" |
200 |
190 |
0.03 |
2.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2254.4 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2140.6 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.