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' |
3780 |
3592 |
215.57 |
|
|
|
2 |
A' |
2289 |
2175 |
431.39 |
|
|
|
3 |
A' |
1247 |
1185 |
6.37 |
|
|
|
4 |
A' |
700 |
665 |
365.41 |
|
|
|
5 |
A' |
531 |
504 |
13.30 |
|
|
|
6 |
A" |
524 |
498 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4535.2 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4308.9 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.