Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2082 |
2003 |
255.59 |
|
|
|
| 2 |
Σ |
463 |
445 |
70.32 |
|
|
|
| 3 |
Π |
106 |
102 |
0.47 |
|
|
|
| 3 |
Π |
106 |
102 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1378.4 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1326.4 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.