Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1716 |
1716 |
233.67 |
|
|
|
| 2 |
A' |
866 |
866 |
2.10 |
|
|
|
| 3 |
A' |
649 |
649 |
58.27 |
|
|
|
| 4 |
A' |
436 |
436 |
75.36 |
|
|
|
| 5 |
A' |
242 |
242 |
0.32 |
|
|
|
| 6 |
A" |
402 |
402 |
1.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2155.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2155.1 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.