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' |
1530 |
1530 |
235.98 |
|
|
|
2 |
A' |
769 |
769 |
0.94 |
|
|
|
3 |
A' |
571 |
571 |
22.66 |
|
|
|
4 |
A' |
275 |
275 |
74.08 |
|
|
|
5 |
A' |
174 |
174 |
3.31 |
|
|
|
6 |
A" |
370 |
370 |
1.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1843.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1843.8 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.