Vibrational Frequencies calculated at MP4/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2131 |
2067 |
|
|
|
|
2 |
Σ |
1680 |
1630 |
|
|
|
|
3 |
Σ |
864 |
838 |
|
|
|
|
4 |
Π |
661 |
641 |
|
|
|
|
4 |
Π |
661 |
641 |
|
|
|
|
5 |
Π |
131 |
127 |
|
|
|
|
5 |
Π |
131 |
127 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3129.7 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3035.2 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.