Vibrational Frequencies calculated at MP4/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3176 |
3058 |
|
|
|
|
| 2 |
A1 |
1788 |
1721 |
|
|
|
|
| 3 |
A1 |
1409 |
1357 |
|
|
|
|
| 4 |
A1 |
828 |
797 |
|
|
|
|
| 5 |
B1 |
650 |
626 |
|
|
|
|
| 6 |
B1 |
358 |
345 |
|
|
|
|
| 7 |
B2 |
3269 |
3148 |
|
|
|
|
| 8 |
B2 |
943 |
908 |
|
|
|
|
| 9 |
B2 |
341 |
329 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6381.0 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6144.3 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.