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 |
2357 |
2259 |
0.00 |
|
|
|
| 2 |
Σg |
880 |
843 |
0.00 |
|
|
|
| 3 |
Σu |
2173 |
2083 |
1.84 |
|
|
|
| 4 |
Πg |
539 |
517 |
0.00 |
|
|
|
| 4 |
Πg |
539 |
517 |
0.00 |
|
|
|
| 5 |
Πu |
249 |
239 |
16.42 |
|
|
|
| 5 |
Πu |
249 |
239 |
16.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3493.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3348.3 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.