Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2339 |
2224 |
86.25 |
|
|
|
2 |
A1 |
979 |
931 |
139.35 |
|
|
|
3 |
A1 |
525 |
499 |
50.19 |
|
|
|
4 |
A1 |
188 |
178 |
4.34 |
|
|
|
5 |
A2 |
727 |
692 |
0.00 |
|
|
|
6 |
B1 |
2355 |
2240 |
115.32 |
|
|
|
7 |
B1 |
606 |
576 |
45.25 |
|
|
|
8 |
B2 |
906 |
862 |
321.44 |
|
|
|
9 |
B2 |
588 |
559 |
150.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4606.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4380.3 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.