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' |
3231 |
3044 |
7.50 |
|
|
|
2 |
A' |
1383 |
1303 |
23.31 |
|
|
|
3 |
A' |
1135 |
1069 |
173.91 |
|
|
|
4 |
A' |
776 |
731 |
43.09 |
|
|
|
5 |
A' |
469 |
442 |
2.03 |
|
|
|
6 |
A' |
292 |
275 |
0.24 |
|
|
|
7 |
A" |
1344 |
1267 |
70.22 |
|
|
|
8 |
A" |
855 |
806 |
237.16 |
|
|
|
9 |
A" |
376 |
354 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4930.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4645.7 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.