Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
A1 |
412 |
397 |
8.58 |
23.98 |
0.09 |
0.16 |
2 |
A1 |
153 |
147 |
0.60 |
5.59 |
0.58 |
0.73 |
3 |
B2 |
392 |
377 |
51.82 |
7.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 478.6 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 460.3 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.