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 |
1145 |
1093 |
116.15 |
|
|
|
| 2 |
A1 |
759 |
725 |
87.69 |
|
|
|
| 3 |
A1 |
435 |
416 |
28.57 |
|
|
|
| 4 |
A1 |
286 |
273 |
1.05 |
|
|
|
| 5 |
A2 |
292 |
279 |
0.00 |
|
|
|
| 6 |
B1 |
826 |
789 |
153.30 |
|
|
|
| 7 |
B1 |
389 |
372 |
32.67 |
|
|
|
| 8 |
B2 |
1339 |
1278 |
175.56 |
|
|
|
| 9 |
B2 |
424 |
405 |
37.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2947.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2814.6 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.