Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
3776 |
3547 |
181.54 |
|
|
|
2 |
A' |
2340 |
2198 |
652.43 |
|
|
|
3 |
A' |
1303 |
1224 |
0.21 |
|
|
|
4 |
A' |
761 |
715 |
251.46 |
|
|
|
5 |
A' |
563 |
529 |
86.45 |
|
|
|
6 |
A" |
615 |
578 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4679.6 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4395.1 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.