Vibrational Frequencies calculated at MP4=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' |
3596 |
3507 |
|
|
|
|
2 |
A' |
3444 |
3358 |
|
|
|
|
3 |
A' |
2914 |
2842 |
|
|
|
|
4 |
A' |
1689 |
1647 |
|
|
|
|
5 |
A' |
1411 |
1376 |
|
|
|
|
6 |
A' |
1380 |
1345 |
|
|
|
|
7 |
A' |
1061 |
1035 |
|
|
|
|
8 |
A" |
1144 |
1116 |
|
|
|
|
9 |
A" |
789 |
769 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8713.4 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 8497.3 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.