Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
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 |
1101 |
1101 |
0.12 |
10.12 |
0.39 |
0.56 |
2 |
A1 |
438 |
438 |
43.01 |
7.29 |
0.16 |
0.28 |
3 |
B2 |
382 |
382 |
2.63 |
5.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 960.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 960.3 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.