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' |
4038 |
3913 |
135.01 |
|
|
|
2 |
A' |
3940 |
3819 |
470.59 |
|
|
|
3 |
A' |
578 |
560 |
154.98 |
|
|
|
4 |
A' |
217 |
211 |
146.39 |
|
|
|
5 |
A' |
159 |
154 |
10.71 |
|
|
|
6 |
A" |
472 |
458 |
172.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4702.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4557.4 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.