Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3270 |
3270 |
1.22 |
92.42 |
0.25 |
0.40 |
| 2 |
A' |
629 |
629 |
10.55 |
4.22 |
0.19 |
0.32 |
| 3 |
A' |
458 |
458 |
22.04 |
13.16 |
0.07 |
0.14 |
| 4 |
A' |
185 |
185 |
0.08 |
3.10 |
0.53 |
0.70 |
| 5 |
A" |
1215 |
1215 |
62.53 |
0.89 |
0.75 |
0.86 |
| 6 |
A" |
762 |
762 |
139.23 |
1.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3259.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3259.7 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.