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 |
A1 |
831 |
791 |
32.74 |
|
|
|
| 2 |
A1 |
379 |
361 |
65.64 |
|
|
|
| 3 |
E |
988 |
940 |
83.01 |
|
|
|
| 3 |
E |
988 |
940 |
83.02 |
|
|
|
| 4 |
E |
280 |
266 |
13.56 |
|
|
|
| 4 |
E |
280 |
266 |
13.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1872.9 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1783.0 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.