Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
| 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 |
3130 |
3130 |
16.62 |
139.08 |
0.12 |
0.21 |
| 2 |
A1 |
1466 |
1466 |
2.54 |
6.49 |
0.75 |
0.85 |
| 3 |
A1 |
887 |
887 |
2.24 |
35.58 |
0.10 |
0.19 |
| 4 |
B1 |
972 |
972 |
50.77 |
0.20 |
0.75 |
0.86 |
| 5 |
B2 |
3212 |
3212 |
0.24 |
100.57 |
0.75 |
0.86 |
| 6 |
B2 |
928 |
928 |
4.54 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5296.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5296.9 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.