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 |
A' |
3778 |
3778 |
35.42 |
45.68 |
0.30 |
0.46 |
2 |
A' |
1422 |
1422 |
62.53 |
3.70 |
0.61 |
0.75 |
3 |
A' |
985 |
985 |
2.97 |
8.33 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 3092.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3092.6 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.