Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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' |
1095 |
1039 |
90.97 |
|
|
|
2 |
A' |
397 |
377 |
66.24 |
|
|
|
3 |
A' |
277 |
263 |
6.84 |
|
|
|
4 |
A' |
156 |
148 |
0.47 |
|
|
|
5 |
A" |
367 |
348 |
126.91 |
|
|
|
6 |
A" |
240 |
227 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1265.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1201.5 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.