Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
2396 |
2129 |
458.96 |
|
|
|
2 |
Σ |
1908 |
1696 |
165.55 |
|
|
|
3 |
Σ |
924 |
822 |
4.19 |
|
|
|
4 |
Π |
568 |
505 |
9.51 |
|
|
|
4 |
Π |
568 |
505 |
9.51 |
|
|
|
5 |
Π |
201 |
179 |
5.24 |
|
|
|
5 |
Π |
201 |
179 |
5.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3383.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3007.4 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.