Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A |
3860 |
3689 |
59.80 |
|
|
|
| 2 |
A |
3301 |
3155 |
12.91 |
|
|
|
| 3 |
A |
3163 |
3023 |
20.07 |
|
|
|
| 4 |
A |
1505 |
1438 |
7.29 |
|
|
|
| 5 |
A |
1376 |
1315 |
29.59 |
|
|
|
| 6 |
A |
1214 |
1161 |
93.51 |
|
|
|
| 7 |
A |
1067 |
1020 |
48.76 |
|
|
|
| 8 |
A |
585 |
559 |
89.11 |
|
|
|
| 9 |
A |
431 |
412 |
56.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8250.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7885.7 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.