Vibrational Frequencies calculated at MP3=FULL/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' |
1851 |
1726 |
223.66 |
|
|
|
| 2 |
A' |
936 |
873 |
23.08 |
|
|
|
| 3 |
A' |
713 |
665 |
117.96 |
|
|
|
| 4 |
A' |
651 |
607 |
88.16 |
|
|
|
| 5 |
A' |
288 |
269 |
0.01 |
|
|
|
| 6 |
A" |
360 |
336 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2399.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2237.7 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.