Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
2483 |
2382 |
11.39 |
|
|
|
2 |
A1 |
1806 |
1732 |
1.89 |
|
|
|
3 |
A1 |
1010 |
969 |
0.12 |
|
|
|
4 |
A1 |
891 |
855 |
10.51 |
|
|
|
5 |
A2 |
1197 |
1149 |
0.00 |
|
|
|
6 |
B1 |
2498 |
2397 |
28.02 |
|
|
|
7 |
B1 |
828 |
795 |
10.33 |
|
|
|
8 |
B2 |
1454 |
1395 |
500.49 |
|
|
|
9 |
B2 |
1114 |
1069 |
148.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6640.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6370.9 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.