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' |
2914 |
2764 |
166.51 |
189.59 |
0.34 |
0.50 |
2 |
A' |
1621 |
1537 |
54.24 |
12.64 |
0.61 |
0.76 |
3 |
A' |
1572 |
1491 |
11.39 |
20.33 |
0.69 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3053.6 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2896.1 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.