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 |
3103 |
2984 |
|
|
|
|
| 2 |
A1 |
1544 |
1484 |
|
|
|
|
| 3 |
A1 |
1073 |
1031 |
|
|
|
|
| 4 |
B1 |
1015 |
976 |
|
|
|
|
| 5 |
B2 |
3193 |
3070 |
|
|
|
|
| 6 |
B2 |
1038 |
998 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5482.1 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5271.6 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.