Vibrational Frequencies calculated at MP3/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 |
A1 |
3567 |
3370 |
3.14 |
|
|
|
2 |
A1 |
1588 |
1500 |
19.84 |
|
|
|
3 |
A1 |
845 |
798 |
110.68 |
|
|
|
4 |
B1 |
411 |
388 |
119.21 |
|
|
|
5 |
B2 |
3635 |
3434 |
2.84 |
|
|
|
6 |
B2 |
377 |
356 |
108.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5211.2 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4923.0 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.