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 |
Ag |
3283 |
3150 |
0.00 |
|
|
|
2 |
Ag |
1629 |
1563 |
0.00 |
|
|
|
3 |
Ag |
1573 |
1509 |
0.00 |
|
|
|
4 |
Au |
1346 |
1292 |
86.73 |
|
|
|
5 |
Bu |
3316 |
3182 |
17.98 |
|
|
|
6 |
Bu |
1357 |
1302 |
91.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6252.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5998.4 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.