Vibrational Frequencies calculated at B2PLYP=FULL/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 |
Σg |
775 |
743 |
0.00 |
|
|
|
2 |
Σu |
1041 |
998 |
318.68 |
|
|
|
3 |
Πu |
126 |
120 |
184.80 |
|
|
|
3 |
Πu |
126 |
120 |
184.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1033.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 990.8 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.