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' |
809 |
789 |
|
|
|
|
| 2 |
A' |
553 |
540 |
|
|
|
|
| 3 |
A' |
307 |
299 |
|
|
|
|
| 4 |
A' |
140 |
137 |
|
|
|
|
| 5 |
A" |
697 |
680 |
|
|
|
|
| 6 |
A" |
406 |
396 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1456.7 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 1420.6 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.