Vibrational Frequencies calculated at MP2=FULL/aug-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 |
Ag |
3346 |
3183 |
0.00 |
|
|
|
2 |
Ag |
1624 |
1545 |
0.00 |
|
|
|
3 |
Ag |
1532 |
1457 |
0.00 |
|
|
|
4 |
Au |
1351 |
1285 |
83.96 |
|
|
|
5 |
Bu |
3378 |
3214 |
8.72 |
|
|
|
6 |
Bu |
1351 |
1286 |
92.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6290.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5984.9 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.