Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
| 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' |
1898 |
1819 |
201.46 |
7.56 |
0.27 |
0.43 |
| 2 |
A' |
794 |
761 |
160.22 |
4.04 |
0.37 |
0.54 |
| 3 |
A' |
516 |
495 |
88.47 |
9.13 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1603.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1537.3 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.