Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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 |
1236 |
1236 |
129.81 |
4.68 |
0.42 |
0.59 |
2 |
A1 |
676 |
676 |
4.45 |
1.96 |
0.37 |
0.54 |
3 |
B2 |
1120 |
1120 |
405.17 |
5.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1515.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1515.5 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.