Vibrational Frequencies calculated at QCISD(T)=FULL/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' |
3308 |
3165 |
|
|
|
|
2 |
A' |
3171 |
3034 |
|
|
|
|
3 |
A' |
1507 |
1442 |
|
|
|
|
4 |
A' |
1338 |
1280 |
|
|
|
|
5 |
A' |
1243 |
1190 |
|
|
|
|
6 |
A' |
947 |
906 |
|
|
|
|
7 |
A' |
537 |
514 |
|
|
|
|
8 |
A" |
867 |
829 |
|
|
|
|
9 |
A" |
646 |
619 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6781.8 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6489.5 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.