Vibrational Frequencies calculated at MP4/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' |
3679 |
3566 |
|
|
|
|
| 2 |
A' |
2270 |
2201 |
|
|
|
|
| 3 |
A' |
1250 |
1212 |
|
|
|
|
| 4 |
A' |
819 |
794 |
|
|
|
|
| 5 |
A' |
554 |
537 |
|
|
|
|
| 6 |
A" |
608 |
590 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4590.6 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4449.2 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.