Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
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' |
2716 |
2576 |
94.13 |
146.36 |
0.33 |
0.50 |
2 |
A' |
1908 |
1810 |
60.26 |
13.45 |
0.42 |
0.59 |
3 |
A' |
1145 |
1086 |
34.09 |
14.48 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2884.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2735.5 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.