Vibrational Frequencies calculated at MP3=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 |
2073 |
1945 |
431.90 |
|
|
|
2 |
A1 |
1013 |
951 |
54.75 |
|
|
|
3 |
A1 |
585 |
549 |
5.79 |
|
|
|
4 |
B1 |
791 |
742 |
42.55 |
|
|
|
5 |
B2 |
1354 |
1271 |
407.66 |
|
|
|
6 |
B2 |
634 |
594 |
11.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3224.9 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3025.9 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.