Vibrational Frequencies calculated at MP2/6-31G
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 |
3874 |
3706 |
168.05 |
|
|
|
2 |
Σ |
2934 |
2807 |
10.14 |
|
|
|
3 |
Σ |
1772 |
1696 |
7.61 |
|
|
|
4 |
Π |
721 |
690 |
5.42 |
|
|
|
4 |
Π |
721 |
690 |
5.42 |
|
|
|
5 |
Π |
536 |
513 |
167.03 |
|
|
|
5 |
Π |
536 |
513 |
167.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5546.5 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 5306.9 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.