Vibrational Frequencies calculated at MP2/CEP-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' |
3221 |
3112 |
13.05 |
|
|
|
2 |
A' |
1285 |
1242 |
20.77 |
|
|
|
3 |
A' |
956 |
924 |
179.56 |
|
|
|
4 |
A' |
683 |
660 |
44.07 |
|
|
|
5 |
A' |
411 |
397 |
3.16 |
|
|
|
6 |
A' |
261 |
252 |
0.40 |
|
|
|
7 |
A" |
1269 |
1226 |
64.46 |
|
|
|
8 |
A" |
771 |
745 |
196.47 |
|
|
|
9 |
A" |
333 |
322 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4595.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4440.3 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.