Vibrational Frequencies calculated at MP2=FULL/cc-pV(T+d)Z
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 |
1845 |
1749 |
456.45 |
|
|
|
2 |
Σ |
852 |
808 |
28.19 |
|
|
|
3 |
Π |
493 |
468 |
0.01 |
|
|
|
3 |
Π |
493 |
468 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1841.9 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1746.3 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.