Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
1149 |
1085 |
255.82 |
|
|
|
2 |
A' |
899 |
849 |
367.42 |
|
|
|
3 |
A' |
660 |
624 |
11.23 |
|
|
|
4 |
A' |
451 |
426 |
0.19 |
|
|
|
5 |
A' |
357 |
337 |
0.05 |
|
|
|
6 |
A' |
222 |
210 |
0.02 |
|
|
|
7 |
A" |
1227 |
1159 |
162.56 |
|
|
|
8 |
A" |
416 |
393 |
0.23 |
|
|
|
9 |
A" |
303 |
286 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2842.2 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2684.5 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.