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' |
1798 |
1732 |
|
|
|
|
| 2 |
A' |
1249 |
1203 |
|
|
|
|
| 3 |
A' |
745 |
717 |
|
|
|
|
| 4 |
A' |
683 |
658 |
|
|
|
|
| 5 |
A' |
428 |
412 |
|
|
|
|
| 6 |
A' |
309 |
297 |
|
|
|
|
| 7 |
A' |
186 |
179 |
|
|
|
|
| 8 |
A" |
634 |
611 |
|
|
|
|
| 9 |
A" |
99 |
95 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3065.7 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2952.0 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.