Vibrational Frequencies calculated at MP2=FULL/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' |
3203 |
3044 |
29.38 |
|
|
|
2 |
A' |
1349 |
1282 |
89.99 |
|
|
|
3 |
A' |
1144 |
1087 |
241.86 |
|
|
|
4 |
A' |
829 |
787 |
151.09 |
|
|
|
5 |
A' |
604 |
574 |
7.79 |
|
|
|
6 |
A' |
420 |
399 |
0.18 |
|
|
|
7 |
A" |
1405 |
1336 |
37.13 |
|
|
|
8 |
A" |
1190 |
1131 |
228.84 |
|
|
|
9 |
A" |
373 |
355 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5257.9 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4997.1 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.