Vibrational Frequencies calculated at MP2=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 |
Σg |
1457 |
1412 |
0.00 |
|
|
|
2 |
Σu |
2475 |
2399 |
0.00 |
|
|
|
3 |
Πu |
563 |
546 |
0.43 |
|
|
|
3 |
Πu |
498 |
483 |
5.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2496.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2419.8 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.