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' |
3207 |
3007 |
33.67 |
|
|
|
2 |
A' |
1956 |
1834 |
236.70 |
|
|
|
3 |
A' |
1449 |
1359 |
4.70 |
|
|
|
4 |
A' |
1157 |
1084 |
233.48 |
|
|
|
5 |
A' |
680 |
638 |
22.90 |
|
|
|
6 |
A" |
1068 |
1001 |
0.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4758.3 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4461.4 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.