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 |
Σ |
1508 |
1508 |
1.57 |
53.36 |
0.29 |
0.45 |
2 |
Σ |
1261 |
1261 |
13.24 |
6.57 |
0.31 |
0.48 |
3 |
Π |
415 |
415 |
7.41 |
0.01 |
0.75 |
0.86 |
3 |
Π |
415 |
415 |
7.41 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1799.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1799.8 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.