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 |
4011 |
3565 |
141.36 |
|
|
|
2 |
Σ |
3308 |
2941 |
23.13 |
|
|
|
3 |
Σ |
2019 |
1794 |
0.01 |
|
|
|
4 |
Π |
814 |
723 |
0.01 |
|
|
|
4 |
Π |
814 |
723 |
0.01 |
|
|
|
5 |
Π |
671 |
596 |
78.83 |
|
|
|
5 |
Π |
671 |
596 |
78.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6153.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5469.5 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.