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 |
A' |
1208 |
1142 |
93.57 |
|
|
|
2 |
A' |
685 |
647 |
188.26 |
|
|
|
3 |
A' |
593 |
560 |
59.39 |
|
|
|
4 |
A' |
438 |
414 |
0.78 |
|
|
|
5 |
A" |
1362 |
1287 |
282.08 |
|
|
|
6 |
A" |
388 |
366 |
11.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2337.0 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2207.8 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.