Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
913 |
872 |
96.98 |
|
|
|
| 2 |
A1 |
646 |
617 |
2.62 |
|
|
|
| 3 |
A1 |
430 |
411 |
61.29 |
|
|
|
| 4 |
B1 |
353 |
337 |
0.00 |
|
|
|
| 5 |
B2 |
705 |
673 |
0.00 |
|
|
|
| 6 |
B2 |
204 |
195 |
0.00 |
|
|
|
| 7 |
E |
959 |
915 |
397.26 |
|
|
|
| 7 |
E |
959 |
915 |
397.26 |
|
|
|
| 8 |
E |
416 |
397 |
16.17 |
|
|
|
| 8 |
E |
416 |
397 |
16.17 |
|
|
|
| 9 |
E |
273 |
261 |
1.07 |
|
|
|
| 9 |
E |
273 |
261 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3272.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3124.9 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.