Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A1 |
3197 |
3197 |
9.70 |
|
|
|
| 2 |
A1 |
2887 |
2887 |
20.51 |
|
|
|
| 3 |
A1 |
1532 |
1532 |
45.78 |
|
|
|
| 4 |
A1 |
1302 |
1302 |
3.33 |
|
|
|
| 5 |
B1 |
735 |
735 |
72.30 |
|
|
|
| 6 |
B1 |
616 |
616 |
7.49 |
|
|
|
| 7 |
B2 |
3270 |
3270 |
0.45 |
|
|
|
| 8 |
B2 |
930 |
930 |
50.27 |
|
|
|
| 9 |
B2 |
416 |
416 |
2.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7442.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7442.6 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.