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' |
793 |
768 |
165.80 |
|
|
|
2 |
A' |
665 |
645 |
231.18 |
|
|
|
3 |
A' |
364 |
352 |
9.64 |
|
|
|
4 |
A' |
297 |
288 |
6.01 |
|
|
|
5 |
A" |
627 |
608 |
155.36 |
|
|
|
6 |
A" |
249 |
241 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1496.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1450.7 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.