Vibrational Frequencies calculated at MP4=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' |
3288 |
3162 |
|
|
|
|
2 |
A' |
3217 |
3094 |
|
|
|
|
3 |
A' |
3120 |
3000 |
|
|
|
|
4 |
A' |
1838 |
1767 |
|
|
|
|
5 |
A' |
1449 |
1393 |
|
|
|
|
6 |
A' |
1106 |
1063 |
|
|
|
|
7 |
A' |
760 |
730 |
|
|
|
|
8 |
A" |
1038 |
998 |
|
|
|
|
9 |
A" |
961 |
924 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8387.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8065.6 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.