Vibrational Frequencies calculated at CCD/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 |
2689 |
2545 |
37.37 |
|
|
|
| 2 |
A1 |
2186 |
2069 |
86.38 |
|
|
|
| 3 |
A1 |
1294 |
1225 |
46.58 |
|
|
|
| 4 |
A1 |
869 |
823 |
19.81 |
|
|
|
| 5 |
A2 |
834 |
789 |
0.00 |
|
|
|
| 6 |
B1 |
2809 |
2659 |
79.12 |
|
|
|
| 7 |
B1 |
1096 |
1038 |
0.65 |
|
|
|
| 8 |
B2 |
2075 |
1964 |
2.30 |
|
|
|
| 9 |
B2 |
791 |
748 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7321.6 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6929.8 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.