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 |
A1 |
3182 |
3059 |
|
|
|
|
2 |
A1 |
1823 |
1753 |
|
|
|
|
3 |
A1 |
1423 |
1368 |
|
|
|
|
4 |
A1 |
843 |
810 |
|
|
|
|
5 |
B1 |
695 |
668 |
|
|
|
|
6 |
B1 |
399 |
383 |
|
|
|
|
7 |
B2 |
3269 |
3143 |
|
|
|
|
8 |
B2 |
972 |
935 |
|
|
|
|
9 |
B2 |
351 |
337 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6478.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6229.2 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.