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 |
728 |
690 |
36.91 |
10.35 |
0.15 |
0.26 |
| 2 |
A1 |
257 |
244 |
5.52 |
1.50 |
0.71 |
0.83 |
| 3 |
B2 |
715 |
678 |
73.11 |
6.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 849.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 805.9 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.