Vibrational Frequencies calculated at MP3/TZVP
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 |
3358 |
3140 |
0.00 |
|
|
|
2 |
Ag |
1685 |
1576 |
0.00 |
|
|
|
3 |
Ag |
1644 |
1537 |
0.00 |
|
|
|
4 |
Au |
1371 |
1282 |
87.99 |
|
|
|
5 |
Bu |
3391 |
3171 |
26.14 |
|
|
|
6 |
Bu |
1377 |
1287 |
75.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6412.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5996.7 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.