Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
677 |
647 |
0.00 |
3.84 |
0.05 |
0.09 |
| 2 |
Ag |
363 |
347 |
0.00 |
0.21 |
0.19 |
0.32 |
| 3 |
B1u |
685 |
655 |
265.73 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
572 |
547 |
273.86 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
569 |
544 |
0.00 |
0.73 |
0.75 |
0.86 |
| 6 |
B3u |
289 |
276 |
194.92 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1577.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1507.4 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.