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 |
1103 |
1103 |
5.33 |
1.95 |
0.58 |
0.74 |
2 |
A1 |
771 |
771 |
100.48 |
9.38 |
0.20 |
0.33 |
3 |
B2 |
557 |
557 |
28.13 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1215.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1215.9 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.