Vibrational Frequencies calculated at MP2/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
2750 |
2598 |
0.02 |
|
|
|
2 |
A |
921 |
870 |
0.42 |
|
|
|
3 |
A |
546 |
516 |
0.03 |
|
|
|
4 |
A |
457 |
432 |
16.54 |
|
|
|
5 |
B |
2753 |
2600 |
0.61 |
|
|
|
6 |
B |
922 |
870 |
7.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4174.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3942.7 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.