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 |
A1 |
1132 |
1132 |
18.95 |
23.60 |
0.16 |
0.27 |
| 2 |
A1 |
509 |
509 |
25.91 |
2.81 |
0.67 |
0.80 |
| 3 |
B2 |
1353 |
1353 |
130.81 |
8.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1497.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1497.4 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.