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 |
A' |
3744 |
3567 |
141.50 |
|
|
|
2 |
A' |
2194 |
2090 |
69.81 |
|
|
|
3 |
A' |
1266 |
1206 |
118.50 |
|
|
|
4 |
A' |
1046 |
997 |
57.72 |
|
|
|
5 |
A' |
410 |
391 |
15.15 |
|
|
|
6 |
A" |
456 |
434 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4557.6 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4342.4 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.