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' |
3179 |
2980 |
30.00 |
|
|
|
| 2 |
A' |
1571 |
1473 |
1.81 |
|
|
|
| 3 |
A' |
1452 |
1362 |
60.95 |
|
|
|
| 4 |
A' |
1149 |
1077 |
146.87 |
|
|
|
| 5 |
A' |
807 |
756 |
76.15 |
|
|
|
| 6 |
A' |
394 |
370 |
2.14 |
|
|
|
| 7 |
A" |
3258 |
3055 |
18.60 |
|
|
|
| 8 |
A" |
1297 |
1216 |
2.79 |
|
|
|
| 9 |
A" |
1056 |
990 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7081.1 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6639.3 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.