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 |
3308 |
3102 |
45.79 |
|
|
|
2 |
A1 |
1672 |
1567 |
5.05 |
|
|
|
3 |
A1 |
1406 |
1318 |
0.96 |
|
|
|
4 |
A2 |
1296 |
1215 |
0.00 |
|
|
|
5 |
B2 |
3224 |
3023 |
78.22 |
|
|
|
6 |
B2 |
1595 |
1495 |
60.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6249.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5859.8 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.