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 |
2304 |
2217 |
1418.26 |
|
|
|
| 2 |
Σ |
1920 |
1848 |
16.60 |
|
|
|
| 3 |
Σ |
946 |
911 |
1.93 |
|
|
|
| 4 |
Π |
570 |
549 |
20.61 |
|
|
|
| 4 |
Π |
570 |
549 |
20.61 |
|
|
|
| 5 |
Π |
106 |
102 |
6.09 |
|
|
|
| 5 |
Π |
106 |
102 |
6.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3261.3 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 3138.4 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.