Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3027 |
2870 |
319.52 |
|
|
|
2 |
A' |
2158 |
2046 |
1245.67 |
|
|
|
3 |
A' |
1405 |
1332 |
3.03 |
|
|
|
4 |
A' |
944 |
895 |
82.51 |
|
|
|
5 |
A' |
562 |
533 |
37.55 |
|
|
|
6 |
A" |
1069 |
1013 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4582.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4344.3 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.