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 |
3229 |
3062 |
16.53 |
94.77 |
0.27 |
0.43 |
2 |
A |
1347 |
1278 |
69.32 |
5.71 |
0.71 |
0.83 |
3 |
A |
1202 |
1140 |
169.49 |
3.69 |
0.45 |
0.62 |
4 |
A |
882 |
837 |
49.33 |
5.69 |
0.64 |
0.78 |
5 |
A |
768 |
728 |
48.16 |
11.02 |
0.18 |
0.30 |
6 |
A |
407 |
386 |
1.35 |
3.25 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3917.6 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3715.4 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.