Vibrational Frequencies calculated at MP2/cc-pVDZ
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' |
1117 |
1064 |
186.48 |
0.88 |
0.57 |
0.72 |
2 |
A' |
826 |
787 |
229.42 |
1.62 |
0.65 |
0.79 |
3 |
A' |
471 |
449 |
1.31 |
6.21 |
0.04 |
0.07 |
4 |
A' |
349 |
333 |
0.04 |
3.07 |
0.57 |
0.73 |
5 |
A' |
274 |
261 |
0.16 |
6.81 |
0.25 |
0.39 |
6 |
A' |
166 |
159 |
0.04 |
3.15 |
0.66 |
0.80 |
7 |
A" |
769 |
732 |
236.77 |
2.58 |
0.75 |
0.86 |
8 |
A" |
315 |
300 |
0.08 |
2.77 |
0.75 |
0.86 |
9 |
A" |
202 |
193 |
0.04 |
3.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2244.9 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2138.3 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.