Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| 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 |
872 |
872 |
107.61 |
11.90 |
0.00 |
0.01 |
| 2 |
A1 |
543 |
543 |
2.72 |
10.83 |
0.46 |
0.63 |
| 3 |
A1 |
514 |
514 |
19.31 |
2.78 |
0.11 |
0.21 |
| 4 |
A1 |
222 |
222 |
0.86 |
0.38 |
0.63 |
0.78 |
| 5 |
A2 |
449 |
449 |
0.00 |
0.96 |
0.75 |
0.86 |
| 6 |
B1 |
844 |
844 |
173.02 |
4.10 |
0.75 |
0.86 |
| 7 |
B1 |
343 |
343 |
9.38 |
0.08 |
0.75 |
0.86 |
| 8 |
B2 |
715 |
715 |
638.95 |
1.00 |
0.75 |
0.86 |
| 9 |
B2 |
516 |
516 |
0.16 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2508.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2508.5 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.