Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3271 |
3271 |
0.00 |
|
|
|
2 |
Ag |
1635 |
1635 |
0.00 |
|
|
|
3 |
Ag |
1582 |
1582 |
0.00 |
|
|
|
4 |
Au |
1353 |
1353 |
92.07 |
|
|
|
5 |
Bu |
3301 |
3301 |
31.55 |
|
|
|
6 |
Bu |
1360 |
1360 |
92.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6250.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6250.8 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.