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' |
1144 |
1078 |
290.16 |
|
|
|
2 |
A' |
900 |
848 |
404.24 |
|
|
|
3 |
A' |
646 |
609 |
15.58 |
|
|
|
4 |
A' |
450 |
424 |
0.28 |
|
|
|
5 |
A' |
337 |
317 |
0.20 |
|
|
|
6 |
A' |
227 |
213 |
0.06 |
|
|
|
7 |
A" |
1221 |
1151 |
193.31 |
|
|
|
8 |
A" |
414 |
390 |
0.53 |
|
|
|
9 |
A" |
300 |
283 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2819.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2656.8 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.