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 |
1729 |
1665 |
|
|
|
|
| 2 |
A1 |
1163 |
1120 |
|
|
|
|
| 3 |
A1 |
558 |
537 |
|
|
|
|
| 4 |
A1 |
334 |
322 |
|
|
|
|
| 5 |
A1 |
170 |
163 |
|
|
|
|
| 6 |
A2 |
493 |
475 |
|
|
|
|
| 7 |
A2 |
141 |
136 |
|
|
|
|
| 8 |
B1 |
323 |
311 |
|
|
|
|
| 9 |
B2 |
1204 |
1160 |
|
|
|
|
| 10 |
B2 |
961 |
925 |
|
|
|
|
| 11 |
B2 |
430 |
414 |
|
|
|
|
| 12 |
B2 |
416 |
400 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3961.2 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3814.2 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.