Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
658 |
658 |
27.62 |
19.29 |
0.01 |
0.02 |
| 2 |
A1 |
555 |
555 |
0.11 |
14.43 |
0.51 |
0.68 |
| 3 |
A1 |
318 |
318 |
41.37 |
1.70 |
0.56 |
0.72 |
| 4 |
A1 |
91 |
91 |
0.59 |
0.94 |
0.74 |
0.85 |
| 5 |
A2 |
330 |
330 |
0.00 |
3.60 |
0.75 |
0.86 |
| 6 |
B1 |
680 |
680 |
63.93 |
6.83 |
0.75 |
0.86 |
| 7 |
B1 |
237 |
237 |
19.41 |
0.00 |
0.75 |
0.86 |
| 8 |
B2 |
645 |
645 |
182.56 |
1.44 |
0.75 |
0.86 |
| 9 |
B2 |
348 |
348 |
17.38 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1930.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1930.4 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.