Vibrational Frequencies calculated at MP2=FULL/aug-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' |
841 |
815 |
104.70 |
|
|
|
| 2 |
A' |
582 |
564 |
12.02 |
|
|
|
| 3 |
A' |
326 |
316 |
13.85 |
|
|
|
| 4 |
A' |
167 |
162 |
10.64 |
|
|
|
| 5 |
A" |
734 |
711 |
590.87 |
|
|
|
| 6 |
A" |
424 |
411 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1536.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1489.1 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.