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 |
A1 |
3496 |
3267 |
2.40 |
|
|
|
2 |
A1 |
1680 |
1570 |
42.25 |
|
|
|
3 |
A1 |
1470 |
1374 |
15.34 |
|
|
|
4 |
B1 |
759 |
709 |
210.88 |
|
|
|
5 |
B2 |
3593 |
3357 |
11.60 |
|
|
|
6 |
B2 |
1046 |
977 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6022.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5627.1 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.