Vibrational Frequencies calculated at MP2/CEP-31G
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 |
3451 |
3335 |
52.08 |
|
|
|
2 |
Σ |
1999 |
1932 |
6.80 |
|
|
|
3 |
Σ |
532 |
514 |
0.05 |
|
|
|
4 |
Π |
605 |
585 |
78.46 |
|
|
|
4 |
Π |
605 |
585 |
78.46 |
|
|
|
5 |
Π |
124 |
120 |
1.39 |
|
|
|
5 |
Π |
124 |
120 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3720.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3594.9 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.