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 |
A' |
3678 |
3542 |
|
|
|
|
2 |
A' |
1106 |
1065 |
|
|
|
|
3 |
A' |
1022 |
984 |
|
|
|
|
4 |
A' |
515 |
496 |
|
|
|
|
5 |
A' |
437 |
421 |
|
|
|
|
6 |
A' |
290 |
279 |
|
|
|
|
7 |
A" |
1186 |
1142 |
|
|
|
|
8 |
A" |
334 |
322 |
|
|
|
|
9 |
A" |
165 |
159 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4366.1 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4204.2 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.