Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
2040 |
1948 |
0.00 |
|
|
|
2 |
Σu |
2280 |
2177 |
228.71 |
|
|
|
3 |
Πu |
738 |
705 |
269.01 |
|
|
|
3 |
Πu |
738 |
705 |
269.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2897.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2766.9 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.