Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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 |
2114 |
2114 |
243.71 |
32.17 |
0.27 |
0.42 |
2 |
Σ |
603 |
603 |
161.95 |
9.88 |
0.34 |
0.50 |
3 |
Π |
125 |
125 |
0.37 |
2.21 |
0.75 |
0.86 |
3 |
Π |
125 |
125 |
0.37 |
2.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1484.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1484.0 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.