Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
1723 |
1681 |
319.45 |
|
|
|
| 2 |
A1 |
966 |
943 |
145.06 |
|
|
|
| 3 |
A1 |
705 |
688 |
98.54 |
|
|
|
| 4 |
A1 |
605 |
590 |
157.46 |
|
|
|
| 5 |
B1 |
652 |
636 |
39.06 |
|
|
|
| 6 |
B1 |
274 |
267 |
93.92 |
|
|
|
| 7 |
B2 |
1046 |
1021 |
304.70 |
|
|
|
| 8 |
B2 |
538 |
525 |
58.43 |
|
|
|
| 9 |
B2 |
462 |
451 |
72.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3484.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3401.2 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.