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 |
A1 |
1802 |
1709 |
16.57 |
23.88 |
0.07 |
0.13 |
2 |
A1 |
812 |
770 |
125.98 |
35.95 |
0.34 |
0.51 |
3 |
B2 |
148 |
140 |
88.31 |
10.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1380.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1309.4 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.