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 |
Σ |
2316 |
2222 |
1440.36 |
|
|
|
2 |
Σ |
1943 |
1864 |
21.43 |
|
|
|
3 |
Σ |
955 |
916 |
1.20 |
|
|
|
4 |
Π |
600 |
575 |
19.66 |
|
|
|
4 |
Π |
600 |
575 |
19.66 |
|
|
|
5 |
Π |
153 |
147 |
7.93 |
|
|
|
5 |
Π |
153 |
147 |
7.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3359.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3223.0 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.