Vibrational Frequencies calculated at B2PLYP=FULL/cc-pCVTZ
| 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 |
900 |
900 |
0.00 |
|
|
|
| 2 |
Ag |
641 |
641 |
0.00 |
|
|
|
| 3 |
B1u |
667 |
667 |
0.02 |
|
|
|
| 4 |
B2u |
779 |
779 |
27.67 |
|
|
|
| 5 |
B3g |
906 |
906 |
0.00 |
|
|
|
| 6 |
B3u |
479 |
479 |
20.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2185.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2185.4 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.