Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
| 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' |
1436 |
1436 |
75.92 |
|
|
|
| 2 |
A' |
1059 |
1059 |
244.97 |
|
|
|
| 3 |
A' |
744 |
744 |
130.53 |
|
|
|
| 4 |
A' |
722 |
722 |
9.65 |
|
|
|
| 5 |
A' |
541 |
541 |
20.36 |
|
|
|
| 6 |
A' |
359 |
359 |
1.41 |
|
|
|
| 7 |
A' |
202 |
202 |
0.08 |
|
|
|
| 8 |
A" |
601 |
601 |
8.27 |
|
|
|
| 9 |
A" |
118 |
118 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2890.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2890.9 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.