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 |
A |
2704 |
2572 |
6.49 |
|
|
|
| 2 |
A |
917 |
872 |
1.19 |
|
|
|
| 3 |
A |
510 |
485 |
0.07 |
|
|
|
| 4 |
A |
433 |
412 |
20.64 |
|
|
|
| 5 |
B |
2706 |
2574 |
9.17 |
|
|
|
| 6 |
B |
912 |
867 |
16.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4091.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3891.2 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.