Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
| 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' |
2011 |
2011 |
373.09 |
173.67 |
0.48 |
0.65 |
| 2 |
A' |
898 |
898 |
114.41 |
14.14 |
0.75 |
0.85 |
| 3 |
A' |
869 |
869 |
56.37 |
7.76 |
0.56 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 1888.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1888.7 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.