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 |
A' |
3991 |
3548 |
3398.60 |
|
|
|
2 |
A' |
3044 |
2706 |
229.40 |
|
|
|
3 |
A' |
1525 |
1356 |
11.00 |
|
|
|
4 |
A' |
1039 |
923 |
40.45 |
|
|
|
5 |
A' |
617 |
548 |
27.59 |
|
|
|
6 |
A" |
1230 |
1094 |
10.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5722.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5087.1 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.