Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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 |
3237 |
3078 |
7.49 |
95.23 |
0.27 |
0.42 |
2 |
A |
1322 |
1257 |
50.46 |
3.85 |
0.75 |
0.86 |
3 |
A |
1154 |
1098 |
226.48 |
3.37 |
0.45 |
0.62 |
4 |
A |
873 |
830 |
60.75 |
4.02 |
0.35 |
0.52 |
5 |
A |
766 |
729 |
38.01 |
10.44 |
0.15 |
0.26 |
6 |
A |
406 |
386 |
1.60 |
2.84 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3879.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3689.3 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.