Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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 |
3145 |
2979 |
15.19 |
|
|
|
| 2 |
A1 |
1522 |
1442 |
3.69 |
|
|
|
| 3 |
A1 |
1125 |
1066 |
5.74 |
|
|
|
| 4 |
B1 |
1037 |
982 |
41.33 |
|
|
|
| 5 |
B2 |
3239 |
3068 |
2.82 |
|
|
|
| 6 |
B2 |
1017 |
964 |
2.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5543.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5250.4 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.