Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
2305 |
2200 |
71.39 |
|
|
|
2 |
A1 |
964 |
920 |
131.78 |
|
|
|
3 |
A1 |
520 |
496 |
50.66 |
|
|
|
4 |
A1 |
187 |
178 |
3.74 |
|
|
|
5 |
A2 |
720 |
687 |
0.00 |
|
|
|
6 |
B1 |
2323 |
2217 |
94.17 |
|
|
|
7 |
B1 |
601 |
574 |
46.46 |
|
|
|
8 |
B2 |
892 |
851 |
298.17 |
|
|
|
9 |
B2 |
580 |
553 |
146.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4545.7 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 4337.5 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.