Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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 |
3187 |
3187 |
9.91 |
|
|
|
| 2 |
A1 |
2882 |
2882 |
23.23 |
|
|
|
| 3 |
A1 |
1518 |
1518 |
57.01 |
|
|
|
| 4 |
A1 |
1293 |
1293 |
3.68 |
|
|
|
| 5 |
B1 |
739 |
739 |
110.12 |
|
|
|
| 6 |
B1 |
616 |
616 |
2.02 |
|
|
|
| 7 |
B2 |
3260 |
3260 |
1.27 |
|
|
|
| 8 |
B2 |
928 |
928 |
53.67 |
|
|
|
| 9 |
B2 |
424 |
424 |
3.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7423.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7423.3 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.