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' |
1073 |
1029 |
83.36 |
16.08 |
0.44 |
0.61 |
2 |
A' |
640 |
613 |
29.00 |
18.79 |
0.24 |
0.39 |
3 |
A' |
356 |
341 |
8.57 |
8.93 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1034.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 991.4 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.