Vibrational Frequencies calculated at MP4=FULL/aug-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' |
3606 |
3496 |
|
|
|
|
2 |
A' |
3472 |
3365 |
|
|
|
|
3 |
A' |
2964 |
2873 |
|
|
|
|
4 |
A' |
1699 |
1647 |
|
|
|
|
5 |
A' |
1437 |
1393 |
|
|
|
|
6 |
A' |
1398 |
1355 |
|
|
|
|
7 |
A' |
1067 |
1034 |
|
|
|
|
8 |
A" |
1169 |
1133 |
|
|
|
|
9 |
A" |
806 |
781 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8808.2 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 8537.8 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.