Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1781 |
1693 |
336.36 |
40.96 |
0.62 |
0.77 |
| 2 |
A' |
870 |
827 |
138.38 |
42.03 |
0.60 |
0.75 |
| 3 |
A' |
539 |
513 |
0.34 |
6.83 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1594.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1516.7 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.