Vibrational Frequencies calculated at B3LYP/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' |
1939 |
1862 |
356.43 |
|
|
|
| 2 |
A' |
1763 |
1693 |
311.41 |
|
|
|
| 3 |
A' |
1396 |
1340 |
260.73 |
|
|
|
| 4 |
A' |
809 |
777 |
44.52 |
|
|
|
| 5 |
A' |
668 |
642 |
15.61 |
|
|
|
| 6 |
A' |
295 |
284 |
18.97 |
|
|
|
| 7 |
A' |
219 |
211 |
1.69 |
|
|
|
| 8 |
A" |
463 |
445 |
7.71 |
|
|
|
| 9 |
A" |
146 |
140 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3848.8 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3696.0 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.