Vibrational Frequencies calculated at MP2/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3419 |
3258 |
2.12 |
|
|
|
2 |
A1 |
1672 |
1593 |
46.50 |
|
|
|
3 |
A1 |
1422 |
1355 |
23.14 |
|
|
|
4 |
B1 |
734 |
699 |
226.28 |
|
|
|
5 |
B2 |
3518 |
3352 |
12.00 |
|
|
|
6 |
B2 |
1028 |
980 |
0.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5896.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5618.4 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.