Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2216 |
1418.24 |
|
|
|
2 |
Σ |
1920 |
1847 |
16.61 |
|
|
|
3 |
Σ |
946 |
910 |
1.93 |
|
|
|
4 |
Π |
570 |
548 |
20.61 |
|
|
|
4 |
Π |
570 |
548 |
20.61 |
|
|
|
5 |
Π |
106 |
102 |
6.09 |
|
|
|
5 |
Π |
106 |
102 |
6.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3261.2 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 3136.6 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.