Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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' |
1869 |
1758 |
157.51 |
|
|
|
2 |
A' |
1003 |
943 |
3.86 |
|
|
|
3 |
A' |
834 |
785 |
43.87 |
|
|
|
4 |
A' |
587 |
552 |
150.14 |
|
|
|
5 |
A' |
338 |
318 |
0.78 |
|
|
|
6 |
A" |
364 |
342 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2497.3 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 2348.2 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.