Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
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 |
1117 |
1117 |
348.16 |
1.26 |
0.75 |
0.86 |
2 |
A1 |
670 |
670 |
15.43 |
5.11 |
0.00 |
0.00 |
3 |
A1 |
456 |
456 |
0.52 |
8.34 |
0.24 |
0.38 |
4 |
A1 |
269 |
269 |
0.07 |
4.35 |
0.68 |
0.81 |
5 |
A2 |
329 |
329 |
0.00 |
2.11 |
0.75 |
0.86 |
6 |
B1 |
904 |
904 |
465.26 |
2.98 |
0.75 |
0.86 |
7 |
B1 |
437 |
437 |
0.27 |
4.62 |
0.75 |
0.86 |
8 |
B2 |
1186 |
1186 |
254.54 |
0.13 |
0.75 |
0.86 |
9 |
B2 |
439 |
439 |
0.64 |
2.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2903.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.5 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.