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 |
A' |
3302 |
3168 |
2.13 |
|
|
|
2 |
A' |
1282 |
1230 |
50.79 |
|
|
|
3 |
A' |
882 |
847 |
15.25 |
|
|
|
4 |
A' |
433 |
416 |
4.89 |
|
|
|
5 |
A" |
1397 |
1340 |
19.92 |
|
|
|
6 |
A" |
881 |
845 |
54.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4088.4 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3922.8 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.