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 |
Σ |
2176 |
2176 |
100.70 |
65.87 |
0.12 |
0.21 |
2 |
Σ |
459 |
459 |
166.08 |
18.19 |
0.71 |
0.83 |
3 |
Π |
166 |
166 |
4.71 |
10.01 |
0.75 |
0.86 |
3 |
Π |
166 |
166 |
4.71 |
10.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1483.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1483.9 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.