Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
410 |
410 |
10.92 |
22.07 |
0.15 |
0.26 |
2 |
A1 |
158 |
158 |
0.87 |
8.47 |
0.63 |
0.78 |
3 |
B2 |
391 |
391 |
58.14 |
12.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 479.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 479.7 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.